8-(7-methoxy-1-benzofuran-2-yl)-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one

• ChemBase ID: 198563
• Molecular Formular: C19H12O6
• Molecular Mass: 336.29498
• Monoisotopic Mass: 336.0633881
• SMILES: c1(c2c3c(oc(=O)c2)cc2c(c3)OCO2)oc2c(c1)cccc2OC
• Canonical SMILES: COc1cccc2c1oc(c2)c1cc(=O)oc2c1cc1OCOc1c2
• InChI: InChI=1S/C19H12O6/c1-21-13-4-2-3-10-5-14(25-19(10)13)12-7-18(20)24-15-8-17-16(6-11(12)15)22-9-23-17/h2-8H,9H2,1H3
• InChIKey: YSLJQYBLUFIRTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(7-methoxy-1-benzofuran-2-yl)-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one
• IUPAC Traditional name: 8-(7-methoxy-1-benzofuran-2-yl)-2H-[1,3]dioxolo[4,5-g]chromen-6-one

Database IDs

• PubChem SID: 164254473
• PubChem CID: 907766

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.761245
• LogD (pH = 7.4): 2.761245
• Log P: 2.761245
• Molar Refractivity: 96.05 cm^3
• Polarizability: 34.6558 Å^3
• Polar Surface Area: 67.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds