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

• ChemBase ID: 216330
• Molecular Formular: C25H31NO7
• Molecular Mass: 457.51614
• Monoisotopic Mass: 457.21005234
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C25H31NO7/c1-14-10-21(28)32-23-17-8-9-25(2,3)33-18(17)11-19(22(14)23)31-13-20(27)26-12-15-4-6-16(7-5-15)24(29)30/h10-11,15-16H,4-9,12-13H2,1-3H3,(H,26,27)(H,29,30)/t15-,16-
• InChIKey: MYFWYMUMGWMICB-WKILWMFISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272240
• PubChem CID: 16406713

CALCULATED PROPERTIES

• Acid pKa: 4.329892
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9841467
• LogD (pH = 7.4): 0.23973559
• Log P: 3.1807652
• Molar Refractivity: 120.513 cm^3
• Polarizability: 46.768276 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