Basic information
- CAS
68780-95-0- Standard SMILES
Cc1ccc2cc3c4c(ccc3c3c2c1CC3O)C(O)C(O)C=C4- InChIKey
HCAPYAKTGHZBKU-UHFFFAOYSA-N- Molecular formula
- C21H18O3
- Average molar mass
- 318.4 g/mol
- Monoisotopic mass
- 318.12559443
Names & identifiers
- Preferred name
- 1,9,10-Trihydroxy-9,10-dihydro-3-methylcholanthrene
- IUPAC
- 3-methyl-1,2,9,10-tetrahydrobenzo[j]aceanthrylene-1,9,10-triol
- English name
- 1,9,10-Trihydroxy-9,10-dihydro-3-methylcholanthrene
- Molecular weight
- 0
Names & synonyms
1,9,10-Trihydroxy-9,10-dihydro-3-methylcholanthreneCholanthrene-1,9,10-triol, 9,10-dihydro-3-methyl-Benz(j)aceanthrylene-1,9,10-triol, 1,2,9,10-tetrahydro-3-methyl-68780-95-0
Database identifiers
- CAS
68780-95-0- PubChem CID
- 149451
- Nikkaji
- J72.679F
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 60.7 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 531
Physicochemical properties
- Boiling point
- 397.53 °C · 397.53°C (rough estimate)
- Density
- 1.2147 · 1.2147 (rough estimate)
- refractive index
- 1.47 · 1.4700 (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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