5-(acetyloxy)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H-chromen-7-yl acetate

• ChemBase ID: 183177
• Molecular Formular: C22H18O8
• Molecular Mass: 410.37352
• Monoisotopic Mass: 410.10016754
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2OC(=O)C)OC(=O)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: CC(=O)Oc1cc(OC(=O)C)cc2c1c(=O)c(c(o2)C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H18O8/c1-11-20(14-4-5-16-17(8-14)27-7-6-26-16)22(25)21-18(28-11)9-15(29-12(2)23)10-19(21)30-13(3)24/h4-5,8-10H,6-7H2,1-3H3
• InChIKey: BCSGTXGNFIJDBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(acetyloxy)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H-chromen-7-yl acetate
• IUPAC Traditional name: 5-(acetyloxy)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl acetate

Database IDs

• PubChem SID: 164239087
• PubChem CID: 984080

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.2672956
• LogD (pH = 7.4): 2.2672956
• Log P: 2.2672956
• Molar Refractivity: 104.7815 cm^3
• Polarizability: 40.35694 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds