Basic information
- CAS
89618-18-8- Standard SMILES
c1ccc2cc3c4c(ccc3cc2c1)[C@@H]1OC1CC4- InChIKey
GUFITYJDZKTZBJ-ZVAWYAOSSA-N- Molecular formula
- C18H14O
- Average molar mass
- 246.3 g/mol
- Monoisotopic mass
- 246.10446507
Names & identifiers
- Preferred name
- (-)-(3R,4S)-Epoxy-1,2,3,4-tetrahydrobenz(a)anthracene
- IUPAC
- (7S)-6-oxapentacyclo[9.8.0.02,8.05,7.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene
- English name
- [1aS,(-)]-1aα,10,11,11aα-Tetrahydrobenzo[6,7]phenanthro[1,2-b]oxirene
- Molecular formula
- C18H14O
- Molecular weight
- 246.3
Names & synonyms
BRN 6686368(-)-(3R,4S)-Epoxy-1,2,3,4-tetrahydrobenz(a)anthraceneBenz(a)anthracene, 1,2,3,4-tetrahydro-3-beta,4-beta-epoxy-, (-)-89618-18-8[3R,(-)]-1,2,3,4-Tetrahydro-3β,4β-epoxybenzo[a]anthracene[1aS,(-)]-1aα,10,11,11aα-Tetrahydrobenzo[6,7]phenanthro[1,2-b]oxireneBenzo[6,7]phenanthro[1,2-b]oxirene, 1a,10,11,11a-tetrahydro-, (1aS)- (9CI)
Database identifiers
- CAS
89618-18-8- PubChem CID
- 174752
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 12.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 365
Physicochemical properties
- Boiling point
- 460.3 · 460.3±14.0 °C(Predicted)
- Density
- 1.267 · 1.267±0.06 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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