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

• ChemBase ID: 219477
• Molecular Formular: C26H33NO7
• Molecular Mass: 471.54272
• Monoisotopic Mass: 471.2257024
• SMILES: c1(c2c(oc(=O)c1CC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)c(=O)o2
• InChI: InChI=1S/C26H33NO7/c1-14-18(11-21(28)27-13-15-5-7-16(8-6-15)24(29)30)25(31)33-23-17-9-10-26(2,3)34-19(17)12-20(32-4)22(14)23/h12,15-16H,5-11,13H2,1-4H3,(H,27,28)(H,29,30)/t15-,16-
• InChIKey: XSQZCRPCFAORAW-WKILWMFISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275387
• PubChem CID: 16409384

CALCULATED PROPERTIES

• Acid pKa: 4.4689426
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.1543176
• LogD (pH = 7.4): 0.38873467
• Log P: 3.222659
• Molar Refractivity: 125.0519 cm^3
• Polarizability: 48.601357 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds