2-(2H-1,3-benzodioxol-5-yl)-6-hydroxy-4H-chromen-4-one

• ChemBase ID: 193337
• Molecular Formular: C16H10O5
• Molecular Mass: 282.2476
• Monoisotopic Mass: 282.05282342
• SMILES: c1(cc(=O)c2c(o1)ccc(c2)O)c1cc2c(OCO2)cc1
• Canonical SMILES: Oc1ccc2c(c1)c(=O)cc(o2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H10O5/c17-10-2-4-13-11(6-10)12(18)7-15(21-13)9-1-3-14-16(5-9)20-8-19-14/h1-7,17H,8H2
• InChIKey: JFJXRANIGSPDDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-6-hydroxy-4H-chromen-4-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-6-hydroxychromen-4-one

Database IDs

• PubChem SID: 164249247
• PubChem CID: 787584

CALCULATED PROPERTIES

• Acid pKa: 9.136859
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2869537
• LogD (pH = 7.4): 2.2792141
• Log P: 2.2870533
• Molar Refractivity: 74.719 cm^3
• Polarizability: 28.35814 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds