6-(2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetamido)hexanoic acid

• ChemBase ID: 219331
• Molecular Formular: C24H31NO7
• Molecular Mass: 445.50544
• Monoisotopic Mass: 445.21005234
• SMILES: c1(c2c(oc(=O)c1CC(=O)NCCCCCC(=O)O)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NCCCCCC(=O)O)c(=O)o2
• InChI: InChI=1S/C24H31NO7/c1-14-16(12-19(26)25-11-7-5-6-8-20(27)28)23(29)31-22-15-9-10-24(2,3)32-17(15)13-18(30-4)21(14)22/h13H,5-12H2,1-4H3,(H,25,26)(H,27,28)
• InChIKey: UKQXWNYNWVWRBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetamido)hexanoic acid
• IUPAC Traditional name: 6-(2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}acetamido)hexanoic acid

Database IDs

• PubChem SID: 164275241
• PubChem CID: 16409238

CALCULATED PROPERTIES

• Acid pKa: 4.5326753
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7678227
• LogD (pH = 7.4): -0.0039479407
• Log P: 2.778426
• Molar Refractivity: 117.808 cm^3
• Polarizability: 45.6524 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds