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

• ChemBase ID: 184991
• Molecular Formular: C18H14O6
• Molecular Mass: 326.30016
• Monoisotopic Mass: 326.07903817
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2O)O)c1cc2c(OCCO2)cc1
• Canonical SMILES: Oc1cc(O)c2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C18H14O6/c1-9-16(10-2-3-13-14(6-10)23-5-4-22-13)18(21)17-12(20)7-11(19)8-15(17)24-9/h2-3,6-8,19-20H,4-5H2,1H3
• InChIKey: COAGEDGYSFPTAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240901
• PubChem CID: 5400282

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 3.0626485
• LogD (pH = 7.4): 2.2456949
• Log P: 3.095643
• Molar Refractivity: 86.4785 cm^3
• Polarizability: 32.668472 Å^3
• Polar Surface Area: 85.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 6.599422
• H Acceptors: 6

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds