3-[2-(2H-1,3-benzodioxol-5-yl)-2-oxoethoxy]-4-methyl-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase ID: 186753
• Molecular Formular: C23H20O6
• Molecular Mass: 392.4013
• Monoisotopic Mass: 392.12598836
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)c1cc2c(OCO2)cc1)CCCC3
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)COc1ccc2c(c1C)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C23H20O6/c1-13-19(26-11-18(24)14-6-8-20-21(10-14)28-12-27-20)9-7-16-15-4-2-3-5-17(15)23(25)29-22(13)16/h6-10H,2-5,11-12H2,1H3
• InChIKey: ASQRXVPEUKAKMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2H-1,3-benzodioxol-5-yl)-2-oxoethoxy]-4-methyl-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC Traditional name: 3-[2-(2H-1,3-benzodioxol-5-yl)-2-oxoethoxy]-4-methyl-7H,8H,9H,10H-cyclohexa[c]chromen-6-one

Database IDs

• PubChem SID: 164242663
• PubChem CID: 1320904

CALCULATED PROPERTIES

• Acid pKa: 16.693808
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.114922
• LogD (pH = 7.4): 4.114922
• Log P: 4.114922
• Molar Refractivity: 104.7605 cm^3
• Polarizability: 40.589336 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds