1-(2,6-bis(4-tolyl)-1,3-dioxano(5,4-d)-1,3-dioxan-4-yl)ethane-1,2-diol
fo-4b91d2eb24a913e7
Identity
- Type
- NeutralMolecule
- CAS
- 54686-97-4
- EC
- 402-950-5
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 54 across every transformer
Structure
This substance carries 6 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.
Alternative labels
5- Bis(p-methylbenzylidene)sorbitol
- Bis-O-[(4-methylphenyl)methylene]-D-glucitol
- D-Glucitol, bis-O-[(4-methylphenyl)methylene]-
- Di-p-tolylidenesorbitol
- MDBS
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | CRAARMYOONZHLZ-CIAFKFPVSA-N, CTPBWPYKMGMLGS-VUDRSTGDSA-N, HDUNAIVOFOKALD-RLCYQCIGSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C22H26O6/c1-13-3-7-15(8-4-13)11-17(23)19(25)21(27)22(28)20(26)18(24)12-16-9-5-14(2)6-10-16/h3-12,19-28H,1-2H3/b17-11-,18-12-/t19-,20+,21-,22-/m1/s1, InChI=1S/C22H26O6/c1-13-3-7-15(8-4-13)21-25-11-17(27-21)19(23)20(24)18-12-26-22(28-18)16-9-5-14(2)6-10-16/h3-10,17-24H,11-12H2,1-2H3/t17-,18+,19-,20-,21?,22?/m1/s1, InChI=1S/C22H28O6/c1-15-3-7-17(8-4-15)12-27-14-20(22(26)21(25)19(24)11-23)28-13-18-9-5-16(2)6-10-18/h3-10,12-13,19-26H,11,14H2,1-2H3/t19-,20+,21-,22-/m1/s1 |
| Isomeric SMILES string chemrof:isomeric_smiles_string | CC1=CC=C(C=C1)/C=C(\O)/[C@H](O)[C@@H](O)[C@H](O)[C@H](O)/C(=C/C2=CC=C(C=C2)C)/O, CC1=CC=C(C=C1)C2OC[C@@H](O2)[C@H]([C@@H]([C@@H]3COC(O3)C4=CC=C(C=C4)C)O)O, CC1=CC=C(C=C1)[CH-]O[C@@H](C[O+]=CC2=CC=C(C=C2)C)[C@H]([C@@H]([C@@H](CO)O)O)O |
| IUPAC name chemrof:IUPAC_name | (1S,2S)-1-[(4R)-2-(4-methylphenyl)-1,3-dioxolan-4-yl]-2-[(4S)-2-(4-methylphenyl)-1,3-dioxolan-4-yl]ethane-1,2-diol, (1S,2S)-1-[(4R)-2-(p-tolyl)-1,3-dioxolan-4-yl]-2-[(4S)-2-(p-tolyl)-1,3-dioxolan-4-yl]ethane-1,2-diol, (1Z,3S,4S,5S,6R,7Z)-1,8-bis(4-methylphenyl)octa-1,7-diene-2,3,4,5,6,7-hexol, (1Z,3S,4S,5S,6R,7Z)-1,8-bis(p-tolyl)octa-1,7-diene-2,3,4,5,6,7-hexol, (4-methylbenzylidene)-[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(p-tolylmethoxy)hexyl]oxonium, (4-methylphenyl)methylidene-[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-[(4-methylphenyl)methoxy]hexyl]oxidanium, (4-methylphenyl)methylidene-[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-[(4-methylphenyl)methoxy]hexyl]oxonium, [(2S,3S,4R,5R)-2-[(4-methylphenyl)methoxy]-3,4,5,6-tetrakis(oxidanyl)hexyl]-[(4-methylphenyl)methylidene]oxidanium, p-tolylmethylene-[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(p-tolylmethoxy)hexyl]oxonium |
| Molecular formula chemrof:molecular_formula | C22H26O6, C22H28O6 |
| SMILES string chemrof:smiles_string | Cc1ccc(C=C(O)C(O)C(O)C(O)C(O)C(O)=Cc2ccc(C)cc2)cc1, Cc1ccc(C2OCC(C(O)C(O)C3COC(c4ccc(C)cc4)O3)O2)cc1, Cc1ccc(C=[O+]CC(O[CH-]c2ccc(C)cc2)C(O)C(O)C(O)CO)cc1 |
Known URLs
7Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.
| Resource | URL | Recorded by |
|---|---|---|
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=54686-97-4 | enrich_references.consensus_cas_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.121.860 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/8BW8T2H5TX | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/11069095 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/131676188 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/44600492 | enrich_references.pubchem_compound |
| wikidata.org | https://www.wikidata.org/wiki/Q27270154 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| b3cffdc2-8254-4376-8d9f-90df3bee8446 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| 7140b0c2-c286-4937-ae9d-271068b6241a | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| b02428c8-5441-4ea7-b203-c27ff2ff39ad | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| ce05c14f-16e7-4b6f-9a2a-fd72b510199a | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 809446ef-6014-476d-a4a4-e2584b9d1986 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| e846668d-1eb0-4561-9fac-cf486802d53b | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| 7d48a28c-1de9-4bb7-8118-540a0fa90376 | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| a05b20c9-2bbc-4f80-9951-389bd73a3ebc | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| 88ebb7c7-324d-4fbe-b248-a697e1dbd1ef | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| e56c89b8-d73e-46da-97c3-0fa3874dcc56 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 5c74af50-1dc2-4c7f-8454-c7f164348d87 | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| 5665fc3c-d77e-4cec-a25f-f74da3452858 | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| 9d475163-7e50-4ab3-8281-ab42a921bc45 | Environmental → Water → Unknown | EF 3.1 | kg | 4 |
History
Everything that changed this substance (54 changes)
Full record
Flow object JSON
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