Basic information
- CAS
37006-36-3- Standard SMILES
C=C1C[C@H](OC(=O)[C@@](C)(O)CCl)[C@H]2C(=C)C(=O)OC2[C@@H]2[C@H]1C[C@H](O)[C@]2(O)CCl- InChIKey
NUVAJKJDTZTFLK-JZEHSGLZSA-N- Molecular formula
- C19H24Cl2O7
- Average molar mass
- 435.3 g/mol
- Monoisotopic mass
- 434.0899085
Overview
Chlorohyssopifolin A has been reported in Buxus sempervirens with data available.
Names & identifiers
- Preferred name
- Chlorohyssopifolin A
- IUPAC
- [(3aR,4S,6aR,8S,9S,9aS)-9-(chloromethyl)-8,9-dihydroxy-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2R)-3-chloro-2-hydroxy-2-methylpropanoate
Names & synonyms
Chlorohyssopifolin ARefChem:125423((3aR,4S,6aR,8S,9S,9aS)-9-(chloromethyl)-8,9-dihydroxy-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno(4,5-b)furan-4-yl) (2R)-3-chloro-2-hydroxy-2-methylpropanoateCentaurepensinChlorohyssopiflobin AHyrcaninNSC 28086937006-36-32,3-Dimethyl-4-thiocyanatophenolPropanoic acid, 3-chloro-2-hydroxy-2-methyl-, 9-(chloromethyl)dodecahydro-8,9-dihydroxy-3,6-bis(methylene)-2-oxoazuleno(4,5-b)furan-4-yl ester, (3aR-(3a-alpha,4-alpha(S*),6a-alpha,8-beta,9-alpha,9a-alpha,9b-beta))-
Database identifiers
- CAS
37006-36-3- PubChem CID
- 100281
- ChEMBL
CHEMBL272221
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 113 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 725
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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