chempirical

Isoscopoletin

C10H8O4CAS 776-86-3192.17 g/mol

Open in Covalent MOL file
OOOHO
EtherPhenol

Properties

Molecular formula
C10H8O4
Molar mass
192.17 g/mol
Exact mass
192.0423 Da
Density
1.37 g/mL
Melting point
185 °C
logP
1.51Crippen estimate
Polar surface area
59.7 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
1

Identifiers

CAS number
776-86-3
SMILES
COc1cc2oc(=O)ccc2cc1O
InChIKey
SYTYLPHCLSSCOJ-UHFFFAOYSA-N
InChI
InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3

Weigh it out

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

Names and synonyms

7 names
  • 2H-1-Benzopyran-2-one, 6-hydroxy-7-methoxy-
  • Coumarin, 6-hydroxy-7-methoxy-
  • Herniarin, 6-hydroxy-
  • 6-Hydroxy-7-methoxy-2H-1-benzopyran-2-one
  • Esculetin, 7-methyl ether
  • 6-Hydroxy-7-methoxycoumarin
  • 7-Methoxyesculetin

Work with Isoscopoletin

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

Scopoletin92-61-589 % similar Scoparone120-08-174 % similar Aesculetin305-01-166 % similar Daphnoretin2034-69-763 % similar Herniarin531-59-961 % similar Fraxinol486-28-255 % similar Fraxetin574-84-553 % 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

PubChem CAS Common Chemistry NIST WebBook