3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,7-dihydroxy-4H-chromen-4-one

• ChemBase ID: 182743
• Molecular Formular: C17H12O6
• Molecular Mass: 312.27358
• Monoisotopic Mass: 312.0633881
• SMILES: c1(=O)c2c(occ1c1cc3c(OCCO3)cc1)cc(cc2O)O
• Canonical SMILES: Oc1cc(O)c2c(c1)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H12O6/c18-10-6-12(19)16-15(7-10)23-8-11(17(16)20)9-1-2-13-14(5-9)22-4-3-21-13/h1-2,5-8,18-19H,3-4H2
• InChIKey: QKDCAOLYTJYXGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,7-dihydroxy-4H-chromen-4-one
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,7-dihydroxychromen-4-one

Database IDs

• PubChem SID: 164238653
• PubChem CID: 5397270

CALCULATED PROPERTIES

• Acid pKa: 6.6079717
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.861195
• LogD (pH = 7.4): 2.0507088
• Log P: 2.8935702
• Molar Refractivity: 80.6594 cm^3
• Polarizability: 30.836775 Å^3
• Polar Surface Area: 85.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds