2-{1-[(2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetamido)methyl]cyclohexyl}acetic acid

• ChemBase ID: 219843
• Molecular Formular: C27H35NO7
• Molecular Mass: 485.5693
• Monoisotopic Mass: 485.24135247
• SMILES: c1(c2c(oc(=O)c1CC(=O)NCC1(CC(=O)O)CCCCC1)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NCC1(CCCCC1)CC(=O)O)c(=O)o2
• InChI: InChI=1S/C27H35NO7/c1-16-18(12-21(29)28-15-27(14-22(30)31)9-6-5-7-10-27)25(32)34-24-17-8-11-26(2,3)35-19(17)13-20(33-4)23(16)24/h13H,5-12,14-15H2,1-4H3,(H,28,29)(H,30,31)
• InChIKey: MOMQREAJZMCQLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetamido)methyl]cyclohexyl}acetic acid
• IUPAC Traditional name: {1-[(2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}acetamido)methyl]cyclohexyl}acetic acid

Database IDs

• PubChem SID: 164275753
• PubChem CID: 17571726

CALCULATED PROPERTIES

• Acid pKa: 4.1030493
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.0914052
• LogD (pH = 7.4): 0.40521994
• Log P: 3.5022423
• Molar Refractivity: 129.4765 cm^3
• Polarizability: 50.435146 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds