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

• ChemBase ID: 216688
• Molecular Formular: C27H35NO7
• Molecular Mass: 485.5693
• Monoisotopic Mass: 485.24135247
• SMILES: c12c(c(cc(=O)o2)CCC)c(cc2c1CCC(O2)(C)C)OCC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C27H35NO7/c1-4-5-18-12-23(30)34-25-19-10-11-27(2,3)35-20(19)13-21(24(18)25)33-15-22(29)28-14-16-6-8-17(9-7-16)26(31)32/h12-13,16-17H,4-11,14-15H2,1-3H3,(H,28,29)(H,31,32)/t16-,17-
• InChIKey: UCGGBFYNJMDOGD-QAQDUYKDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272598
• PubChem CID: 16406932

CALCULATED PROPERTIES

• Acid pKa: 4.329892
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.873284
• LogD (pH = 7.4): 1.1288729
• Log P: 4.0699024
• Molar Refractivity: 129.715 cm^3
• Polarizability: 50.434834 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds