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

• ChemBase ID: 209209
• Molecular Formular: C18H10O6
• Molecular Mass: 322.2684
• Monoisotopic Mass: 322.04773804
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(c(c(cc2)O)O)oc(=O)c1
• Canonical SMILES: O=c1cc(c2cc3ccccc3oc2=O)c2c(o1)c(O)c(cc2)O
• InChI: InChI=1S/C18H10O6/c19-13-6-5-10-11(8-15(20)24-17(10)16(13)21)12-7-9-3-1-2-4-14(9)23-18(12)22/h1-8,19,21H
• InChIKey: JJONDMMLECJXPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265119
• PubChem CID: 5578382

CALCULATED PROPERTIES

• Acid pKa: 7.829656
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9496567
• LogD (pH = 7.4): 2.8155184
• Log P: 2.9516704
• Molar Refractivity: 84.6939 cm^3
• Polarizability: 31.911667 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