7-hydroxy-3-[(7-hydroxy-2,4-dioxo-3,4-dihydro-2H-1-benzopyran-3-yl)(2-hydroxyphenyl)methyl]-3,4-dihydro-2H-1-benzopyran-2,4-dione

• ChemBase ID: 181156
• Molecular Formular: C25H16O9
• Molecular Mass: 460.38914
• Monoisotopic Mass: 460.07943209
• SMILES: C1(C(=O)Oc2c(C1=O)ccc(c2)O)C(C1C(=O)Oc2c(C1=O)ccc(c2)O)c1c(O)cccc1
• Canonical SMILES: Oc1ccc2c(c1)OC(=O)C(C2=O)C(C1C(=O)Oc2c(C1=O)ccc(c2)O)c1ccccc1O
• InChI: InChI=1S/C25H16O9/c26-11-5-7-14-17(9-11)33-24(31)20(22(14)29)19(13-3-1-2-4-16(13)28)21-23(30)15-8-6-12(27)10-18(15)34-25(21)32/h1-10,19-21,26-28H
• InChIKey: VSVOKBSLZNMNRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-[(7-hydroxy-2,4-dioxo-3,4-dihydro-2H-1-benzopyran-3-yl)(2-hydroxyphenyl)methyl]-3,4-dihydro-2H-1-benzopyran-2,4-dione
• IUPAC Traditional name: 7-hydroxy-3-[(7-hydroxy-2,4-dioxo-3H-1-benzopyran-3-yl)(2-hydroxyphenyl)methyl]-3H-1-benzopyran-2,4-dione

Database IDs

• PubChem SID: 164237066
• PubChem CID: 3720604

CALCULATED PROPERTIES

• Acid pKa: 2.0194805
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.51923376
• LogD (pH = 7.4): -0.6345806
• Log P: 3.195262
• Molar Refractivity: 115.9193 cm^3
• Polarizability: 44.470566 Å^3
• Polar Surface Area: 147.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds