(1r,4r)-4-({2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]propanamido}methyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 205129
• Molecular Formular: C23H29NO6
• Molecular Mass: 415.47946
• Monoisotopic Mass: 415.19948765
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OC(C(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1)C)C)C
• Canonical SMILES: Cc1cc(OC(C(=O)NC[C@@H]2CC[C@H](CC2)C(=O)O)C)c2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C23H29NO6/c1-12-9-18(20-13(2)14(3)23(28)30-19(20)10-12)29-15(4)21(25)24-11-16-5-7-17(8-6-16)22(26)27/h9-10,15-17H,5-8,11H2,1-4H3,(H,24,25)(H,26,27)/t15?,16-,17-
• InChIKey: QPVOVGVGTKDJHA-ATBAIXNZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-({2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]propanamido}methyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-({2-[(3,4,7-trimethyl-2-oxochromen-5-yl)oxy]propanamido}methyl)cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164261039
• PubChem CID: 3587812

CALCULATED PROPERTIES

• Acid pKa: 4.1866508
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3032362
• LogD (pH = 7.4): 0.5920685
• Log P: 3.6345637
• Molar Refractivity: 110.9744 cm^3
• Polarizability: 43.11133 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