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

• ChemBase ID: 204399
• Molecular Formular: C22H27NO6
• Molecular Mass: 401.45288
• Monoisotopic Mass: 401.18383759
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OCC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)C)C
• Canonical SMILES: O=C(COc1cc(C)cc2c1c(C)c(c(=O)o2)C)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C22H27NO6/c1-12-8-17(20-13(2)14(3)22(27)29-18(20)9-12)28-11-19(24)23-10-15-4-6-16(7-5-15)21(25)26/h8-9,15-16H,4-7,10-11H2,1-3H3,(H,23,24)(H,25,26)/t15-,16-
• InChIKey: XSZBMKCCHHTLGD-WKILWMFISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260309
• PubChem CID: 1768614

CALCULATED PROPERTIES

• Acid pKa: 4.329892
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8691809
• LogD (pH = 7.4): 0.124769874
• Log P: 3.0657995
• Molar Refractivity: 106.4805 cm^3
• Polarizability: 41.277596 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