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

• ChemBase ID: 223025
• Molecular Formular: C23H18O7
• Molecular Mass: 406.38482
• Monoisotopic Mass: 406.10525292
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1cc3c(OCCCO3)cc1)c2)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C23H18O7/c1-12-14-8-16-17(13-3-4-18-21(7-13)28-6-2-5-27-18)11-29-19(16)10-20(14)30-23(26)15(12)9-22(24)25/h3-4,7-8,10-11H,2,5-6,9H2,1H3,(H,24,25)
• InChIKey: KFPAJIRXKXZJBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278935
• PubChem CID: 45490642

CALCULATED PROPERTIES

• Acid pKa: 4.3793306
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8313867
• LogD (pH = 7.4): 0.078222886
• Log P: 2.9820726
• Molar Refractivity: 106.2542 cm^3
• Polarizability: 43.20552 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