3-(2H-1,3-benzodioxol-5-yl)-7-hydroxy-2H-chromen-2-one

• ChemBase ID: 184236
• Molecular Formular: C16H10O5
• Molecular Mass: 282.2476
• Monoisotopic Mass: 282.05282342
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)O)c1cc2c(OCO2)cc1
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)c(c2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H10O5/c17-11-3-1-10-5-12(16(18)21-14(10)7-11)9-2-4-13-15(6-9)20-8-19-13/h1-7,17H,8H2
• InChIKey: XPEKQXHLNPUFLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-7-hydroxy-2H-chromen-2-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-7-hydroxychromen-2-one

Database IDs

• PubChem SID: 164240146
• PubChem CID: 5420882

CALCULATED PROPERTIES

• Acid pKa: 7.7755685
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7688336
• LogD (pH = 7.4): 2.61963
• Log P: 2.7711155
• Molar Refractivity: 73.7485 cm^3
• Polarizability: 28.44543 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