3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]-6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 218950
• Molecular Formular: C16H14O8
• Molecular Mass: 334.27756
• Monoisotopic Mass: 334.06886741
• SMILES: c1(C2c3c(C(=O)O2)c(c(cc3)OC)OC)c(c(=O)cc(o1)CO)O
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2c1oc(CO)cc(=O)c1O
• InChI: InChI=1S/C16H14O8/c1-21-10-4-3-8-11(14(10)22-2)16(20)24-13(8)15-12(19)9(18)5-7(6-17)23-15/h3-5,13,17,19H,6H2,1-2H3
• InChIKey: BHWROKWLHJGNGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]-6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one

Database IDs

• PubChem SID: 164274860
• PubChem CID: 16408886

CALCULATED PROPERTIES

• Acid pKa: 8.231423
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.44482732
• LogD (pH = 7.4): 0.38592628
• Log P: 0.4456324
• Molar Refractivity: 83.6017 cm^3
• Polarizability: 31.069403 Å^3
• Polar Surface Area: 111.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds