(S)-2-(3,4-Dihydroxyphenyl)-2,3-dihydro-7,8-dihydroxy-4H-1-benzopyran-4-one

C₁₅H₁₂O₆CAS 1036-49-3288.25 g/mol

Open in Covalent MOL file

Ether Ketone Phenol

Properties

Molecular formula: C₁₅H₁₂O₆
Molar mass: 288.25 g/mol
Exact mass: 288.0634 Da
logP: 2.22Crippen estimate
Polar surface area: 107.2 Å²
H-bond donors / acceptors: 4 / 6
Rotatable bonds: 1
Stereocentres: Sin SMILES atom order

Identifiers

CAS number

1036-49-3

SMILES

C1[C@H](OC2=C(C1=O)C=CC(=C2O)O)C3=CC(=C(C=C3)O)O

InChIKey

ZPVNWCMRCGXRJD-ZDUSSCGKSA-N

InChI

InChI=1S/C15H12O6/c16-9-3-1-7(5-12(9)19)13-6-11(18)8-2-4-10(17)14(20)15(8)21-13/h1-5,13,16-17,19-20H,6H2/t13-/m0/s1

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Names and synonyms

1 names

Isookanin

Work with (S)-2-(3,4-Dihydroxyphenyl)-2,3-dihydro-7,8-dihydroxy-4H-1-benzopyran-4-one

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

Flavanomarein577-38-862 % similar Isobavachin31524-62-651 % similar Liquiritigenin578-86-948 % similar 7-Hydroxyflavanone6515-36-243 % similar (-)-Farrerol24211-30-143 % similar Naringenin480-41-143 % similar (±)-Naringenin67604-48-243 % similar (±)-Naringenin93602-28-943 % similar

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

Same formula

5,5′-Methylenedisalicylic acid122-25-8 1,8-Dihydroxy-3,7-dimethoxyxanthone22172-17-4 Aromadendrin480-20-6 Eriodictyol552-58-9

Elsewhere

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