10-hydroxy-7-phenyl-2H,3H,9H-[1,4]dioxino[2,3-g]chromen-9-one

• ChemBase ID: 183706
• Molecular Formular: C17H12O5
• Molecular Mass: 296.27418
• Monoisotopic Mass: 296.06847348
• SMILES: c12c(=O)cc(oc2cc2c(c1O)OCCO2)c1ccccc1
• Canonical SMILES: O=c1cc(oc2c1c(O)c1c(c2)OCCO1)c1ccccc1
• InChI: InChI=1S/C17H12O5/c18-11-8-12(10-4-2-1-3-5-10)22-13-9-14-17(16(19)15(11)13)21-7-6-20-14/h1-5,8-9,19H,6-7H2
• InChIKey: QPIQWBAETCCYTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-hydroxy-7-phenyl-2H,3H,9H-[1,4]dioxino[2,3-g]chromen-9-one
• IUPAC Traditional name: 10-hydroxy-7-phenyl-2H,3H-[1,4]dioxino[2,3-g]chromen-9-one

Database IDs

• PubChem SID: 164239616
• PubChem CID: 928427

CALCULATED PROPERTIES

• Acid pKa: 9.10897
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8268464
• LogD (pH = 7.4): 2.8186219
• Log P: 2.8269522
• Molar Refractivity: 79.9095 cm^3
• Polarizability: 30.200808 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds