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

• ChemBase ID: 204878
• Molecular Formular: C29H33NO6
• Molecular Mass: 491.57542
• Monoisotopic Mass: 491.23078778
• SMILES: c1(c(c(=O)oc2c1c(OC(C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)C)cc(c2)C)Cc1ccccc1)C
• Canonical SMILES: Cc1cc(OC(C(=O)NC[C@@H]2CC[C@H](CC2)C(=O)O)C)c2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C29H33NO6/c1-17-13-24(35-19(3)27(31)30-16-21-9-11-22(12-10-21)28(32)33)26-18(2)23(29(34)36-25(26)14-17)15-20-7-5-4-6-8-20/h4-8,13-14,19,21-22H,9-12,15-16H2,1-3H3,(H,30,31)(H,32,33)/t19?,21-,22-
• InChIKey: DSUHCVFNFSHVCM-GACLLYPNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260788
• PubChem CID: 3530715

CALCULATED PROPERTIES

• Acid pKa: 4.1866508
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.8816087
• LogD (pH = 7.4): 2.1704412
• Log P: 5.2129364
• Molar Refractivity: 135.6704 cm^3
• Polarizability: 52.672417 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds