3-(2H-1,3-benzodioxol-5-yl)-2-oxo-2H-chromen-7-yl acetate

• ChemBase ID: 185143
• Molecular Formular: C18H12O6
• Molecular Mass: 324.28428
• Monoisotopic Mass: 324.0633881
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OC(=O)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)oc(=O)c(c2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H12O6/c1-10(19)23-13-4-2-12-6-14(18(20)24-16(12)8-13)11-3-5-15-17(7-11)22-9-21-15/h2-8H,9H2,1H3
• InChIKey: BHZYSDTYEGXZBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-2-oxo-2H-chromen-7-yl acetate
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-2-oxochromen-7-yl acetate

Database IDs

• PubChem SID: 164241053
• PubChem CID: 928883

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6819417
• LogD (pH = 7.4): 2.6819417
• Log P: 2.6819417
• Molar Refractivity: 82.9 cm^3
• Polarizability: 32.286407 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds