Basic information
- CAS
80433-80-3- Standard SMILES
O[C@H]1[C@@H]2O[C@@H]2c2c(ccc3c2ccc2ccccc23)[C@@H]1O- InChIKey
KPTYXJLOWLVCMU-MLHJIOFPSA-N- Molecular formula
- C18H14O3
- Average molar mass
- 278.3 g/mol
- Monoisotopic mass
- 278.0942943
Names & identifiers
- Preferred name
- (+)-Chrysene-1-alpha,2-beta-diol-3-alpha,4-alpha-epoxide 1
- IUPAC
- (3R,5S,6R,7S)-4-oxapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene-6,7-diol
Names & synonyms
5-17-05-00479 (Beilstein Handbook Reference)BRN 4707047(+)-Chrysene-1-alpha,2-beta-diol-3-alpha,4-alpha-epoxide 11-alpha,2-beta-CHRYSENEDIOL, 1,2,3,4-TETRAHYDRO-3-alpha,4-alpha-EPOXY-, (E)-(+)-trans-(+)-3-alpha,4-alpha-Epoxy-1,2,3,4-tetrahydro-1-alpha,2-beta-chrysenediol80433-80-3Chryseno(3,4-b)oxirene-1,2-diol, 1,2,2a,3a-tetrahydro-, (1S-(1-alpha,2-beta,2a-beta,3a-beta))-
Database identifiers
- CAS
80433-80-3- PubChem CID
- 54576
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 53 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 425
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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