Basic information
- CAS
122033-85-6- Standard SMILES
Cc1ccc(C)c2c3c(ccc12)C(O)C(O)C1OC31- InChIKey
LZNNOIOAISZOEX-UHFFFAOYSA-N- Molecular formula
- C16H16O3
- Average molar mass
- 256.3 g/mol
- Monoisotopic mass
- 256.10994437
Overview
both the syn & anti-isomer have been synthesized; structure given in first source; RN given refers to ((1Aalpha, 2alpha, 3beta, 9Calpha)(+-)-isomer)
Names & identifiers
- Preferred name
- 7,8-Dihydroxy-5,6-epoxy-1,4-dimethyl-5,6,7,8-tetrahydrophenanthrene
- IUPAC
- 3,6-dimethyl-14-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaene-11,12-diol
- English name
- 7,8-dihydroxy-5,6-epoxy-1,4-dimethyl-5,6,7,8-tetrahydrophenanthrene
- Molecular weight
- 0
Names & synonyms
122033-85-67,8-Dihydroxy-5,6-epoxy-1,4-dimethyl-5,6,7,8-tetrahydrophenanthreneRefChem:9141557,8-DEDMPH122089-49-0CCRIS 3238CCRIS 3239anti-7,8-Diol-5,6-epoxy-1,4-dimethylphenanthrenesyn-7,8-Diol-5,6-epoxy-1,4-dimethylphenanthrenePhenanthro(3,4-b)oxirene-2,3-diol, 1a,2,3,9c-tetrahydro-6,9-dimethyl-, (1a-alpha,2-beta,3-alpha,9c-alpha)- (+-)-anti-(+-)-1,4-Dimethylphenanthrene-7,8-diol-5,6-epoxideDTXSID70924062
Show more names
syn-(+-)-1,4-Dimethylphenanthrene-7,8-diol-5,6-epoxidePhenanthro(3,4-b)oxirene-2,3-diol, 1a,2,3,9c-tetrahydro-6,9-dimethyl-, (1a-alpha,2-alpha,3-beta,9c-alpha)- (+-)-ANTI-(+/-)-1,4-DIMETHYLPHENANTHRENE-7,8-DIOL-5,6-EPOXIDESYN-(+/-)-1,4-DIMETHYLPHENANTHRENE-7,8-DIOL-5,6-EPOXIDE6,9-dimethyl-1a,2,3,9c-tetrahydrophenanthro[3,4-b]oxirene-2,3-diol
Database identifiers
- CAS
122033-85-6、122089-49-0- PubChem CID
- 129583
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 53 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 371
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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