Basic information
- CAS
101708-68-3- Standard SMILES
OC1c2cc3ccc4c5ccccc5cc5ccc(c2C2OC2C1O)c3c54- InChIKey
VNEOCRHDZWMXNM-UHFFFAOYSA-N- Molecular formula
- C24H16O3
- Average molar mass
- 352.4 g/mol
- Monoisotopic mass
- 352.10994437
Names & identifiers
- Preferred name
- (+-)-3-alpha,4-alpha-Epoxy-1,2,3,4-tetrahydrobenzo(b,def)chrysene-1-beta,2-alpha-diol
- IUPAC
- 4-oxaheptacyclo[11.10.2.02,8.03,5.010,24.014,19.021,25]pentacosa-1(24),2(8),9,11,13(25),14,16,18,20,22-decaene-6,7-diol
Names & synonyms
(+-)-3-alpha,4-alpha-Epoxy-1,2,3,4-tetrahydrobenzo(b,def)chrysene-1-beta,2-alpha-diol(+,-)-1-beta,2-alpha-Dihydroxy-3-alpha,4-alpha-epoxy-1,2,3,4-tetrahydrodibenzo(a,h)pyreneBenzo(b,def)chrysene-1-beta,2-alpha-diol, 1,2,3,4-tetrahydro-3-alpha,4-alpha-epoxy-, (+-)-78919-11-6DTXSID609065141,2,2a,3a-Tetrahydrodibenzo[1,12:3,4]tetrapheno[10,11-b]oxirene-1,2-diol101708-68-3
Database identifiers
- CAS
101708-68-3、78919-11-6- PubChem CID
- 3036795
- DTXSID
DTXSID60906514
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 53 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 621
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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