2-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamido)butanoic acid

• ChemBase ID: 216305
• Molecular Formular: C21H25NO6
• Molecular Mass: 387.4263
• Monoisotopic Mass: 387.16818753
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C21H25NO6/c1-5-15(19(24)25)22-18(23)9-14-11(2)13-8-12-6-7-21(3,4)28-16(12)10-17(13)27-20(14)26/h8,10,15H,5-7,9H2,1-4H3,(H,22,23)(H,24,25)
• InChIKey: HHFLZRRJEFOTLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamido)butanoic acid
• IUPAC Traditional name: 2-(2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamido)butanoic acid

Database IDs

• PubChem SID: 164272215
• PubChem CID: 16406696

CALCULATED PROPERTIES

• Acid pKa: 3.37695
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5029713
• LogD (pH = 7.4): -0.79605514
• Log P: 2.6125727
• Molar Refractivity: 101.7063 cm^3
• Polarizability: 39.442097 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds