Canellin A
Basic information
- CAS
54835-74-4- Standard SMILES
C=CCC12C[C@H](OC)[C@@H](O)[C@](OC)(C1O)[C@H](c1ccc3c(c1)OCO3)[C@H]2C- InChIKey
ARPWINJFGMKMTO-NNGSIYRHSA-N- Molecular formula
- C21H28O6
- Average molar mass
- 376.4 g/mol
- Monoisotopic mass
- 376.18858861
Overview
CANELLIN A has been reported in Licaria chrysophylla and Endlicheria with data available.
Names & identifiers
- Preferred name
- Canellin A
- IUPAC
- (1R,2R,3S,6R,7S)-7-(1,3-benzodioxol-5-yl)-1,3-dimethoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]octane-2,8-diol
Names & synonyms
CANELLIN ADTXSID4032116054835-74-4(1R,2R,3S,6R,7S)-7-(1,3-benzodioxol-5-yl)-1,3-dimethoxy-6-methyl-5-prop-2-enylbicyclo(3.2.1)octane-2,8-diol(1R,2R,3S,6R,7S)-7-(1,3-benzodioxol-5-yl)-1,3-dimethoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]octane-2,8-diolRefChem:123200DTXCID60272281NSC370992NSC-370992(1R,2R,3S,6R,7S)-7-(2H-1,3-Benzodioxol-5-yl)-1,3-dimethoxy-6-methyl-5-(prop-2-en-1-yl)bicyclo[3.2.1]octane-2,8-diol
Database identifiers
- CAS
54835-74-4- PubChem CID
- 340419
- DTXSID
DTXSID40321160- ChEMBL
CHEMBL511441
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 77.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 569
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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