[(3aS,4S,6Z,10Z,12S,14Z,15aS)-4-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-12-yl] acetate
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Basic information
- CAS
104992-91-8- Standard SMILES
C=C1C(=O)O[C@H]2/C=C(/C)C[C@H](OC(C)=O)/C=C(/C)CC/C=C(/C)C[C@H](O)[C@H]12- InChIKey
ZDQJJRBIBRHMDH-YJKGLDRQSA-N- Molecular formula
- C22H30O5
- Average molar mass
- 374.5 g/mol
- Monoisotopic mass
- 374.20932405
Overview
[(3aS,4S,6Z,10Z,12S,14Z,15aS)-4-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-12-yl] acetate has been reported in Clavularia koellikeri with data available.
Names & identifiers
- Preferred name
- [(3aS,4S,6Z,10Z,12S,14Z,15aS)-4-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-12-yl] acetate
- IUPAC
- [(3aS,4S,6Z,10Z,12S,14Z,15aS)-4-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-12-yl] acetate
- English name
- kericembrenolide D
- Molecular weight
- 374.47
Names & synonyms
[(3aS,4S,6Z,10Z,12S,14Z,15aS)-4-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-12-yl] acetate(3aS-(3aR*,4R*,6E,10E,12R*,14E,15aR*))-12-(Acetyloxy)-3a,4,5,8,9,12,13,15a-octahydro-4-hydroxy-6,10,14-trimethyl-3-methylenecyclotetradeca(b)furan-2(3H)-oneCyclotetradeca(b)furan-2(3H)-one, 12-(acetyloxy)-3a,4,5,8,9,12,13,15a-octahydro-4-hydroxy-6,10,14-trimethyl-3-methylene-, (3aS-(3aR*,4R*,6E,10E,12R*,14E,15aR*))-kericembrenolide D(3aS,4S,6E,10E,12S,14E,15aS)-12-(Acetyloxy)-3a,4,5,8,9,12,13,15a-octahydro-4-hydroxy-6,10,14-trimethyl-3-methylenecyclotetradeca[b]furan-2(3H)-one(3aS,4S,12S,15aS,6E,10E,14E)-12-(Acetyloxy)-3a,4,5,8,9,12,13,15a-octahydro-4-hydroxy-6,10,14-trimethyl-3-methylenecyclotetradeca[b]furan-2(3H)-one
Database identifiers
- CAS
104992-91-8- PubChem CID
- 6439014
Properties
Computed structural propertiesFilling in
- XLogP
- 2.6
- Topological polar surface area
- 72.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 697
Physicochemical properties
- Boiling point
- 544.987 · 544.987±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.125 · 1.125±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.958 · 13.958±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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