7,8-dihydroxy-4-(7-hydroxy-2-oxo-2H-chromen-3-yl)-2H-chromen-2-one

• ChemBase ID: 209528
• Molecular Formular: C18H10O7
• Molecular Mass: 338.2678
• Monoisotopic Mass: 338.04265266
• SMILES: c1(c2c(=O)oc3c(c2)ccc(c3)O)c2c(c(c(cc2)O)O)oc(=O)c1
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)c(c2)c1cc(=O)oc2c1ccc(c2O)O
• InChI: InChI=1S/C18H10O7/c19-9-2-1-8-5-12(18(23)24-14(8)6-9)11-7-15(21)25-17-10(11)3-4-13(20)16(17)22/h1-7,19-20,22H
• InChIKey: GVSITYBAGZWOBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dihydroxy-4-(7-hydroxy-2-oxo-2H-chromen-3-yl)-2H-chromen-2-one
• IUPAC Traditional name: 7,8-dihydroxy-4-(7-hydroxy-2-oxochromen-3-yl)chromen-2-one

Database IDs

• PubChem SID: 164265438
• PubChem CID: 5578550

CALCULATED PROPERTIES

• Acid pKa: 7.4993677
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.643796
• LogD (pH = 7.4): 2.3597088
• Log P: 2.6481051
• Molar Refractivity: 86.6748 cm^3
• Polarizability: 32.55647 Å^3
• Polar Surface Area: 113.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds