(3R)-Claussequinone
Basic information
- CAS
35878-39-8- Standard SMILES
COC1=CC(=O)C([C@@H]2COc3cc(O)ccc3C2)=CC1=O- InChIKey
PDAKXMIQFUHWQC-JTQLQIEISA-N- Molecular formula
- C16H14O5
- Average molar mass
- 286.28 g/mol
- Monoisotopic mass
- 286.08412354
Overview
(3R)-Claussequinone has been reported in Dalbergia candenatensis, Cyclolobium brasiliense, and other organisms with data available.
Names & identifiers
- Preferred name
- (3R)-Claussequinone
- IUPAC
- 2-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione
Names & synonyms
(3R)-ClaussequinoneRefChem:69269NSC3319343R-ClaussequinoneSCHEMBL571132CHEMBL446542DTXSID001345972LMPK12080051NSC-331934(3R)-7-Hydroxy-4'-methoxyisoflavanquinone(R)-2-(7-Hydroxychroman-3-yl)-5-methoxycyclohexa-2,5-diene-1,4-dione
Database identifiers
- CAS
35878-39-8- PubChem CID
- 332771
- DTXSID
DTXSID001345972- ChEMBL
CHEMBL446542- Nikkaji
- J18.023H
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 72.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 519
Experimental & physicochemical properties
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Isoflavans [PK1208]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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