Basic information
- CAS
68688-86-8- Standard SMILES
Cc1ccc2cc3c4c(ccc3c3c2c1CC3)C=C[C@H](O)[C@H]4O- InChIKey
PLOSOTOGRJEVNA-GHTZIAJQSA-N- Molecular formula
- C21H18O2
- Average molar mass
- 302.4 g/mol
- Monoisotopic mass
- 302.13067981
Overview
RN given refers to (trans)-isomer
Names & identifiers
- Preferred name
- 3-Methylcholanthrene-trans-7,8-dihydrodiol
- IUPAC
- (7S,8S)-3-methyl-1,2,7,8-tetrahydrobenzo[j]aceanthrylene-7,8-diol
- English name
- 3-Methylcholanthrene-trans-7,8-dihydrodiol
- Molecular formula
- C21H18O2
- Molecular weight
- 302.36642
Names & synonyms
68688-86-83-Methylcholanthrene-trans-7,8-dihydrodiolDTXSID60218821trans-1,2,7,8-Tetrahydro-3-methylbenz(j)aceanthrylene-7,8-diolRefChem:94860DTXCID10141312trans-7,8-Dihydro-7,8-dihydroxy-3-methylcholanthrenetrans-1,2-Dihydro-3-methylcholanthrene-7,8-dihydrodiolCCRIS 970trans-3-Methyl-7,8-dihydrocholanthrene-7,8-diol(7S,8S)-3-methyl-1,2,7,8-tetrahydrobenzo[j]aceanthrylene-7,8-diolBenz(j)aceanthrylene-7,8-diol, 1,2,7,8-tetrahydro-3-methyl-, trans-
Show more names
Cholanthrene-7,8-diol, 7,8-dihydro-3-methyl-, (E)-(7S,8S)-3-Methyl-1,2,7,8-tetrahydrocyclopenta[ij]tetraphene-7,8-diol
Database identifiers
- CAS
68688-86-8- PubChem CID
- 149757
- DTXSID
DTXSID60218821
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 500
Physicochemical properties
- Boiling point
- 383.4 °C · 383.4°C (rough estimate)
- Density
- 1.1616 · 1.1616 (rough estimate)
- refractive index
- 1.49 · 1.4900 (estimate)
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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