(E,2R,4R)-2-((2S,3S,4S,5S)-2,4-Dihydroxy-3,5-dimethyl-6-((2S)-3-oxopentan-2-yl)oxan-2-yl)-4,6-dimethyl-non-6-en-3-one
Basic information
- CAS
87697-98-1- Standard SMILES
CC/C=C(\C)C[C@@H](C)C(=O)[C@@H](C)[C@@]1(O)OC([C@H](C)C(=O)CC)[C@H](C)[C@H](O)[C@@H]1C- InChIKey
BFQWBQIYMSVPOL-PKULZFHMSA-N- Molecular formula
- C23H40O5
- Average molar mass
- 396.6 g/mol
- Monoisotopic mass
- 396.28757437
Overview
(E,2R,4R)-2-((2S,3S,4S,5S)-2,4-Dihydroxy-3,5-dimethyl-6-((2S)-3-oxopentan-2-yl)oxan-2-yl)-4,6-dimethyl-non-6-en-3-one has been reported in Siphonaria denticulata with data available.
Names & identifiers
- Preferred name
- (E,2R,4R)-2-((2S,3S,4S,5S)-2,4-Dihydroxy-3,5-dimethyl-6-((2S)-3-oxopentan-2-yl)oxan-2-yl)-4,6-dimethyl-non-6-en-3-one
- IUPAC
- (E,2R,4R)-2-[(2S,3S,4S,5R)-2,4-dihydroxy-3,5-dimethyl-6-[(2S)-3-oxopentan-2-yl]oxan-2-yl]-4,6-dimethylnon-6-en-3-one
Names & synonyms
Denticulatin A(E,2R,4R)-2-((2S,3S,4S,5S)-2,4-Dihydroxy-3,5-dimethyl-6-((2S)-3-oxopentan-2-yl)oxan-2-yl)-4,6-dimethyl-non-6-en-3-one87697-98-1
Database identifiers
- CAS
87697-98-1- PubChem CID
- 6443151
- Nikkaji
- J314.321J
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 83.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 9
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 584
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Compound notes
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