5,5a,6-Trihydroxy-1,4-bis(hydroxymethyl)-1,7,9-trimethyl-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-11-one
Basic information
- CAS
52557-29-6- Standard SMILES
CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)C1C(C[C@H]3C)C1(C)CO- InChIKey
AZXGMVPOGCUUJQ-KOUANQCISA-N- Molecular formula
- C20H28O6
- Average molar mass
- 364.4 g/mol
- Monoisotopic mass
- 364.18858861
Overview
(1S,4S,5R,6R,9S,14R)-4,5,6-trihydroxy-7,11-bis(hydroxymethyl)-3,11,14-trimethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one has been reported in Euphorbia helioscopia with data available.
Names & identifiers
- Preferred name
- 5,5a,6-Trihydroxy-1,4-bis(hydroxymethyl)-1,7,9-trimethyl-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-11-one
- IUPAC
- (1S,4S,5R,6R,9S,14R)-4,5,6-trihydroxy-7,11-bis(hydroxymethyl)-3,11,14-trimethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
Names & synonyms
DTXSID10966986(2S,5R,5aR,6S,8aS,9R)-5,5a,6-Trihydroxy-1,4-bis(hydroxymethyl)-1,7,9-trimethyl-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-11-one5,5a,6-Trihydroxy-1,4-bis(hydroxymethyl)-1,7,9-trimethyl-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-11-one
Database identifiers
- CAS
52557-29-6- PubChem CID
- 3085012
- DTXSID
DTXSID10966986
Properties
Computed structural properties
- XLogP
- -1
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 728
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Compound notes
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