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

• ChemBase ID: 217072
• Molecular Formular: C21H25NO6
• Molecular Mass: 387.4263
• Monoisotopic Mass: 387.16818753
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCCCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NCCCC(=O)O
• InChI: InChI=1S/C21H25NO6/c1-12-14-9-13-6-7-21(2,3)28-16(13)11-17(14)27-20(26)15(12)10-18(23)22-8-4-5-19(24)25/h9,11H,4-8,10H2,1-3H3,(H,22,23)(H,24,25)
• InChIKey: LJNRNRXEHFJCST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272982
• PubChem CID: 8016512

CALCULATED PROPERTIES

• Acid pKa: 3.85022
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.39324963
• LogD (pH = 7.4): -1.1916385
• Log P: 2.0469599
• Molar Refractivity: 102.1428 cm^3
• Polarizability: 39.442097 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds