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

• ChemBase ID: 223017
• Molecular Formular: C25H22O7
• Molecular Mass: 434.43798
• Monoisotopic Mass: 434.13655304
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)O)C)cc1c(c2C)occ1c1cc2c(OCCCO2)cc1
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C25H22O7/c1-13-16(5-7-22(26)27)25(28)32-24-14(2)23-18(11-17(13)24)19(12-31-23)15-4-6-20-21(10-15)30-9-3-8-29-20/h4,6,10-12H,3,5,7-9H2,1-2H3,(H,26,27)
• InChIKey: GVKPXLKKRLVABN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278927
• PubChem CID: 45490638

CALCULATED PROPERTIES

• Acid pKa: 4.645296
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0294733
• LogD (pH = 7.4): 1.2520276
• Log P: 3.9400628
• Molar Refractivity: 115.8964 cm^3
• Polarizability: 46.810474 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