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

• ChemBase ID: 223082
• Molecular Formular: C24H20O7
• Molecular Mass: 420.4114
• Monoisotopic Mass: 420.12090298
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1cc3c(OCCCO3)cc1)c2)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C24H20O7/c1-13-15(4-6-23(25)26)24(27)31-21-11-20-17(10-16(13)21)18(12-30-20)14-3-5-19-22(9-14)29-8-2-7-28-19/h3,5,9-12H,2,4,6-8H2,1H3,(H,25,26)
• InChIKey: CTRBYJSODREWGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278992
• PubChem CID: 45490680

CALCULATED PROPERTIES

• Acid pKa: 4.543907
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4261339
• LogD (pH = 7.4): 0.65349704
• Log P: 3.4266412
• Molar Refractivity: 110.8552 cm^3
• Polarizability: 45.046116 Å^3
• Polar Surface Area: 95.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds