1,2-Dihydroxy-5,6-dimethyl-3,4-epoxy-1,2,3,4-tetrahydrochrysene
Basic information
- CAS
139562-15-5- Standard SMILES
Cc1c(C)c2c3c(ccc2c2ccccc12)[C@@H](O)[C@H](O)[C@H]1O[C@@H]31- InChIKey
GTDVLOQPWWYRHL-FUMNGEBKSA-N- Molecular formula
- C20H18O3
- Average molar mass
- 306.4 g/mol
- Monoisotopic mass
- 306.12559443
Overview
structure given in first source; RN given refers to ((1alpha,2beta,2abeta,3abeta)-(+-))-isomer; RN for cpd without isomeric designation not available 9/92
Names & identifiers
- Preferred name
- 1,2-Dihydroxy-5,6-dimethyl-3,4-epoxy-1,2,3,4-tetrahydrochrysene
- IUPAC
- (3S,5R,6S,7R)-18,19-dimethyl-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
- English name
- 1,2-dihydroxy-5,6-dimethyl-3,4-epoxy-1,2,3,4-tetrahydrochrysene
- Molecular formula
- C20H18O3
- Molecular weight
- 306.36
Names & synonyms
5,6-Dimecde139562-15-51,2-Dihydroxy-5,6-dimethyl-3,4-epoxy-1,2,3,4-tetrahydrochrysene5,6-Dimec-1,2-diol-3,4-epoxide5,6-Dimethylchrysene-1,2-diol-3,4-epoxideRefChem:71933(3S,5R,6S,7R)-18,19-dimethyl-4-oxapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene-6,7-diolsyn-5,6-Dimethylchrysene-1,2-diol-3,4-epoxidesyn-5,6-Dimethylchrysene-1,2-dihydrodiol-3,4-epoxideChryseno(3,4-b)oxirene-1,2-diol, 1,2,2a,3a-tetrahydro-4,5-dimethyl-, (1alpha,2beta,2abeta,3abeta)-(+-)-Chryseno[3,4-b]oxirene-1,2-diol, 1,2,2a,3a-tetrahydro-4,5-dimethyl-, (1R,2S,2aR,3aS)-rel-
Database identifiers
- CAS
139562-15-5- PubChem CID
- 119601
- Nikkaji
- J562.016C
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 53 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 480
Physicochemical properties
- Boiling point
- 583.031 · 583.031±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.387 · 1.387±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.514 · 13.514±0.40(predicted)
- HS Code
- 2932999099 · 2932999099
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2932999099
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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