Basic information
- CAS
66641-34-7- Standard SMILES
CC(C)[C@]12CC[C@]3(C)CC[C@@]4(C)C(=O)C=C(CO)[C@H](O)C[C@@H]4[C@@]31O2- InChIKey
LQKSGHOBSZIKDO-AKPBFSNOSA-N- Molecular formula
- C20H30O4
- Average molar mass
- 334.4 g/mol
Overview
(1S,2R,4R,7S,10R,14R)-14-hydroxy-13-(hydroxymethyl)-7,10-dimethyl-4-propan-2-yl-3-oxatetracyclo[8.5.0.02,4.02,7]pentadec-12-en-11-one has been reported in Cyathus helenae with data available.
Names & identifiers
- Preferred name
- (1S,2R,4R,7S,10R,14R)-14-hydroxy-13-(hydroxymethyl)-7,10-dimethyl-4-propan-2-yl-3-oxatetracyclo[8.5.0.02,4.02,7]pentadec-12-en-11-one
- IUPAC
- (1S,2R,4R,7S,10R,14R)-14-hydroxy-13-(hydroxymethyl)-7,10-dimethyl-4-propan-2-yl-3-oxatetracyclo[8.5.0.02,4.02,7]pentadec-12-en-11-one
- English name
- (2aS,9bR)-1,2,2a,3,4,4a,8,9,9aβ,10a-Decahydro-8α-hydroxy-7-(hydroxymethyl)-2aβ,4aα-dimethyl-10aα-isopropyl-5H-cyclohept[6,7]indeno[1,7a-b]oxiren-5-one
- Molecular formula
- C20H30O4
- Molecular weight
- 334.45
Names & synonyms
CHEMBL5267031Neoallocyathin A4(2aS,9bR)-1,2,2a,3,4,4a,8,9,9aβ,10a-Decahydro-8α-hydroxy-7-(hydroxymethyl)-2aβ,4aα-dimethyl-10aα-isopropyl-5H-cyclohept[6,7]indeno[1,7a-b]oxiren-5-one5H-Cyclohept[6,7]indeno[1,7a-b]oxiren-5-one, 1,2,2a,3,4,4a,8,9,9a,10a-decahydro-8-hydroxy-7-(hydroxymethyl)-2a,4a-dimethyl-10a-(1-methylethyl)-, (2aS,4aR,8R,9aS,9bR,10aR)-
Database identifiers
- CAS
66641-34-7- ChEMBL
CHEMBL5267031- Nikkaji
- J152.121G
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 70.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 625
Physicochemical properties
- Boiling point
- 492.9 · 492.9±45.0 °C(Predicted)
- Density
- 1.2 · 1.20±0.1 g/cm3(Predicted)
- pka
- 13.37 · 13.37±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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