(1r,4r)-4-{[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase ID: 204756
• Molecular Formular: C23H27NO6
• Molecular Mass: 413.46358
• Monoisotopic Mass: 413.18383759
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)CCC3
• Canonical SMILES: O=C(COc1ccc2c(c1C)oc(=O)c1c2CCC1)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C23H27NO6/c1-13-19(10-9-17-16-3-2-4-18(16)23(28)30-21(13)17)29-12-20(25)24-11-14-5-7-15(8-6-14)22(26)27/h9-10,14-15H,2-8,11-12H2,1H3,(H,24,25)(H,26,27)/t14-,15-
• InChIKey: QNTBHYIWBSPSMN-SHTZXODSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260666
• PubChem CID: 1770267

CALCULATED PROPERTIES

• Acid pKa: 4.329892
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8500237
• LogD (pH = 7.4): 0.10561263
• Log P: 3.046642
• Molar Refractivity: 109.2793 cm^3
• Polarizability: 42.393265 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds