Scopoletin

C₁₀H₈O₄CAS 92-61-5192.17 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₀H₈O₄
Molar mass: 192.17 g/mol
Exact mass: 192.0423 Da
Density: 1.37 g/mL
Melting point: 204 °C
logP: 1.51Crippen estimate
Polar surface area: 59.7 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 1

Identifiers

CAS number

92-61-5

SMILES

COc1cc2ccc(=O)oc2cc1O

InChIKey

RODXRVNMMDRFIK-UHFFFAOYSA-N

InChI

InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3

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Type any one amount. The others follow from the molar mass and density.

Names and synonyms

17 names · show all

NSC 405647
2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy-
Coumarin, 7-hydroxy-6-methoxy-
7-Hydroxy-6-methoxy-2H-1-benzopyran-2-one
Chrysatropic acid
Esculetin 6-methyl ether
Gelseminic acid
7-Hydroxy-6-methoxycoumarin
6-Methoxy-7-hydroxycoumarin
β-Methylesculetin
Murrayetin
6-Methylesculetin
Scopoletol
Scopoletine
Escopoletin
6-O-Methylesculetin
Buxuletin

Work with Scopoletin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Isoscopoletin776-86-389 % similar Scoparone120-08-174 % similar Daphnoretin2034-69-770 % similar Aesculetin305-01-166 % similar Herniarin531-59-961 % similar Fraxetin574-84-557 % similar Isofraxidin486-21-555 % similar Citropten487-06-952 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Noreugenin1013-69-0 5-Methoxybenzofuran-2-carboxylic acid10242-08-7 4-(2-Carboxyethenyl)benzoic acid19675-63-9 5,7-Dihydroxy-4-methylcoumarin2107-76-8 7,8-Dihydroxy-4-methylcoumarin2107-77-9 3′,4′-Methylenedioxycinnamic acid2373-80-0 1,3-Dihydro-3-oxo-1-isobenzofuranacetic acid4743-58-2 4-Methylesculetin529-84-0

Elsewhere

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