Basic information
- CAS
50645-63-1- Standard SMILES
CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H]1CC[C@@H](OC(C)=O)[C@]21CO1- InChIKey
QVORLEZTALRJNW-SHZKAIFQSA-N- Molecular formula
- C26H36O9
- Average molar mass
- 492.6 g/mol
- Monoisotopic mass
- 492.23593272
Overview
Caryoptin has been reported in Volkameria inermis with data available.
Names & identifiers
- Preferred name
- Caryoptin
- IUPAC
- [(3R,4R,4aR,5S,7R,8S,8aR)-8-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-3,5-diacetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
- English name
- Caryoptin
- Molecular formula
- C26H36O9
- Molecular weight
- 492.56
Names & synonyms
Caryoptin50645-63-1C09070CHEMBL2269919DTXSID50331715(1R,2R,4aR,5S,6R,8S,8aR)-8a-[(Acetyloxy)methyl]-5,6-dimethyl-5-[(2S,3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]octahydro-2H-spiro[naphthalene-1,2'-oxirane]-2,8-diyl diacetateCaryoptinol acetateSpiro[naphthalene-1(2H),2'-oxirane]-2,8-diol, 8a-[(acetyloxy)methyl]octahydro-5,6-dimethyl-5-[(2S,3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]-, diacetate, (1R,2R,4aR,5S,6R,8S,8aR)- (9CI)
Database identifiers
- CAS
50645-63-1- PubChem CID
- 442010
- DTXSID
DTXSID50331715- ChEMBL
CHEMBL2269919- Nikkaji
- J37.177G
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 8
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 932
Chemistry & industry
Additional notes
DefinitionChEBI: A diterpenoid isolated from Caryopteris divaricata.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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