(1r,4r)-4-[(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamido)methyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 216369
• Molecular Formular: C25H31NO6
• Molecular Mass: 441.51674
• Monoisotopic Mass: 441.21513772
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C25H31NO6/c1-14-18-10-17-8-9-25(2,3)32-20(17)12-21(18)31-24(30)19(14)11-22(27)26-13-15-4-6-16(7-5-15)23(28)29/h10,12,15-16H,4-9,11,13H2,1-3H3,(H,26,27)(H,28,29)/t15-,16-
• InChIKey: DEZJCSDVLJJKJA-WKILWMFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-[(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamido)methyl]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-[(2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamido)methyl]cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164272279
• PubChem CID: 16406734

CALCULATED PROPERTIES

• Acid pKa: 4.4689426
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.311989
• LogD (pH = 7.4): 0.546406
• Log P: 3.3803303
• Molar Refractivity: 118.5887 cm^3
• Polarizability: 46.059223 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds