(+)-Decursin
Properties
- Molecular formula
- C19H20O5
- Molar mass
- 328.36 g/mol
- Exact mass
- 328.1311 Da
- Melting point
- 111 °C
- logP
- 3.38Crippen estimate
- Polar surface area
- 65.7 Ų
- H-bond donors / acceptors
- 0 / 5
- Rotatable bonds
- 2
- Stereocentres
- Sin SMILES atom order
Hazards
No GHS classification is on file for this compound. That is not evidence that it is harmless.
Identifiers
CAS number
5928-25-6SMILES
CC(C)=CC(=O)O[C@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)CInChIKey
CUKSFECWKQBVED-INIZCTEOSA-NInChI
InChI=1S/C19H20O5/c1-11(2)7-18(21)23-16-9-13-8-12-5-6-17(20)22-14(12)10-15(13)24-19(16,3)4/h5-8,10,16H,9H2,1-4H3/t16-/m0/s1Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
7 names
- 2-Butenoic acid, 3-methyl-, (7S)-7,8-dihydro-8,8-dimethyl-2-oxo-2H,6H-pyrano[3,2-g]-1-benzopyran-7-yl ester
- Crotonic acid, 3-methyl-, ester with 7,8-dihydro-7-hydroxy-8,8-dimethyl-2H,6H-benzo[1,2-b:5,4-b′]dipyran-2-one, (+)-
- Decursin
- 2-Butenoic acid, 3-methyl-, 7,8-dihydro-8,8-dimethyl-2-oxo-2H,6H-benzo[1,2-b:5,4-b′]dipyran-7-yl ester, (S)-
- 2-Butenoic acid, 3-methyl-, (7S)-7,8-dihydro-8,8-dimethyl-2-oxo-2H,6H-benzo[1,2-b:5,4-b′]dipyran-7-yl ester
- 2H,6H-Benzo[1,2-b:5,4-b′]dipyran, 2-butenoic acid deriv.
- [(3S)-2,2-Dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-methylbut-2-enoate
Work with (+)-Decursin
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Tanimoto similarity of circular fingerprints over the whole catalogue.