Coumestrol

C15H8O5CAS 479-13-0268.22 g/mol

Open in Covalent MOL file
OOOHOHO
Phenol

Properties

Molecular formula
C15H8O5
Molar mass
268.22 g/mol
Exact mass
268.0372 Da
Melting point
385 °C (decomposes)
logP
3.10Crippen estimate
Polar surface area
83.8 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
479-13-0
SMILES
O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12
InChIKey
ZZIALNLLNHEQPJ-UHFFFAOYSA-N
InChI
InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H

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Names and synonyms

9 names
  • 6H-Benzofuro[3,2-c][1]benzopyran-6-one, 3,9-dihydroxy-
  • 3-Benzofurancarboxylic acid, 2-(2,4-dihydroxyphenyl)-6-hydroxy-, δ-lactone
  • 3,9-Dihydroxy-6H-benzofuro[3,2-c][1]benzopyran-6-one
  • 2-(2,4-Dihydroxyphenyl)-6-hydroxy-3-benzofurancarboxylic acid δ-lactone
  • Cumostrol
  • Cumoestrol
  • Coumesterol
  • NSC 22842
  • 3,9-Dihydroxy-[1]benzofuro[3,2-c]chromen-6-one

Work with Coumestrol

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

Urolithin A1143-70-063 % similar Urolithin B1139-83-959 % similar Psoralidin18642-23-459 % similar Chlorferon6174-86-352 % similar Glycyrol23013-84-549 % similar Sieber linker3722-51-848 % similar 4-Methylumbelliferone90-33-546 % similar 4′,7-Dihydroxyflavone2196-14-745 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

9-Fluorenone-2,7-dicarboxylic acid792-26-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia