7-hydroxy-3-(7-hydroxy-2-oxo-2H-chromen-4-yl)-2H-chromen-2-one

• ChemBase ID: 206164
• Molecular Formular: C18H10O6
• Molecular Mass: 322.2684
• Monoisotopic Mass: 322.04773804
• SMILES: c1(c2c(=O)oc3c(c2)ccc(c3)O)c2c(oc(=O)c1)cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)c(c2)c1cc(=O)oc2c1ccc(c2)O
• InChI: InChI=1S/C18H10O6/c19-10-2-1-9-5-14(18(22)24-15(9)6-10)13-8-17(21)23-16-7-11(20)3-4-12(13)16/h1-8,19-20H
• InChIKey: GMLZQCDQMOUUIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-(7-hydroxy-2-oxo-2H-chromen-4-yl)-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-3-(7-hydroxy-2-oxochromen-4-yl)chromen-2-one

Database IDs

• PubChem SID: 164262074
• PubChem CID: 5582282

CALCULATED PROPERTIES

• Acid pKa: 7.386107
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2960804
• LogD (pH = 7.4): 1.9446206
• Log P: 2.3016706
• Molar Refractivity: 84.6939 cm^3
• Polarizability: 31.907557 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds