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

• ChemBase ID: 220156
• Molecular Formular: C21H25NO6
• Molecular Mass: 387.4263
• Monoisotopic Mass: 387.16818753
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CCC(=O)NCCC(=O)O
• Canonical SMILES: O=C(NCCC(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C21H25NO6/c1-12-14(4-5-18(23)22-9-7-19(24)25)20(26)27-17-11-16-13(10-15(12)17)6-8-21(2,3)28-16/h10-11H,4-9H2,1-3H3,(H,22,23)(H,24,25)
• InChIKey: YAKSZKJQYJZKGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276066
• PubChem CID: 17571995

CALCULATED PROPERTIES

• Acid pKa: 3.8330941
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.53260946
• LogD (pH = 7.4): -1.044013
• Log P: 2.2028673
• Molar Refractivity: 101.9888 cm^3
• Polarizability: 39.442192 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