2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetic acid

• ChemBase ID: 223149
• Molecular Formular: C24H20O7
• Molecular Mass: 420.4114
• Monoisotopic Mass: 420.12090298
• SMILES: c12c(c(c(c(=O)o1)CC(=O)O)C)cc1c(c2C)occ1c1cc2c(OCCCO2)cc1
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C24H20O7/c1-12-15-9-17-18(14-4-5-19-20(8-14)29-7-3-6-28-19)11-30-22(17)13(2)23(15)31-24(27)16(12)10-21(25)26/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,25,26)
• InChIKey: QFCPONABCJSXAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetic acid
• IUPAC Traditional name: [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetic acid

Database IDs

• PubChem SID: 164279059
• PubChem CID: 45490731

CALCULATED PROPERTIES

• Acid pKa: 4.48145
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4385426
• LogD (pH = 7.4): 0.67157346
• Log P: 3.4954941
• Molar Refractivity: 111.2954 cm^3
• Polarizability: 44.96959 Å^3
• Polar Surface Area: 95.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds