Crotalarin
Basic information
- CAS
109517-68-2- Standard SMILES
CC1(C)CCc2c(cc(O)c3c(=O)c(-c4ccc(O)cc4)coc23)O1- InChIKey
XIQJWMALSPXBMN-UHFFFAOYSA-N- Molecular formula
- C20H18O5
- Average molar mass
- 338.4 g/mol
- Monoisotopic mass
- 338.11542367
Overview
Crotalarin is an isoflavonoid.
Names & identifiers
- Preferred name
- Crotalarin
- IUPAC
- 5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-4-one
- English name
- crotalarin
- Molecular formula
- C20H18O5
- Molecular weight
- 338.35392
Names & synonyms
Crotalarin109517-68-25-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-4-oneDTXSID901489605-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-9,10-dihydropyrano(2,3-h)chromen-4-oneRefChem:128533DTXCID6071451CHEBI:187371LMPK120502084H,8H-Benzo(1,2-b:3,4-b')dipyran-4-one, 9,10-dihydro-5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-5-Hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-9,10-dihydro-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one
Database identifiers
- CAS
109517-68-2- PubChem CID
- 5489401
- DTXSID
DTXSID90148960- ChEBI
CHEBI:187371
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 76 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 560
Experimental & physicochemical properties
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Isoflavonoids [PK1205]
Chemistry & industry
Additional notes
DefinitionChEBI: Crotalarin is an isoflavonoid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…