Basic information
- CAS
5938-11-4- Standard SMILES
CC1(C)CCC[C@]2(C)C3=C(C[C@]4(C(C)(C)O)O[C@@H]4C3=O)C(=O)C[C@@H]12- InChIKey
USEISAATSWUIGG-MVHCQYFOSA-N- Molecular formula
- C20H28O4
- Average molar mass
- 332.4 g/mol
- Monoisotopic mass
- 332.19875937
Overview
Callicarpone is a diterpenoid.
Names & identifiers
- Preferred name
- Callicarpone
- IUPAC
- (2S,7S,12S,14S)-12-(2-hydroxypropan-2-yl)-2,6,6-trimethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadec-1(10)-ene-9,15-dione
Names & synonyms
CALLICARPONE(2S,7S,12S,14S)-12-(2-Hydroxypropan-2-yl)-2,6,6-trimethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadec-1(10)-ene-9,15-dioneC09067CHEBI:3321Q27106021
Database identifiers
- CAS
5938-11-4- PubChem CID
- 442007
- ChEBI
CHEBI:3321
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 66.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 686
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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