4-[(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)methyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 201750
• Molecular Formular: C24H27NO6
• Molecular Mass: 425.47428
• Monoisotopic Mass: 425.18383759
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCC1CC[C@@H](C(=O)O)CC1
• Canonical SMILES: O=C(NCC1CC[C@H](CC1)C(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C24H27NO6/c1-13-12-30-20-10-21-19(9-18(13)20)14(2)17(24(29)31-21)7-8-22(26)25-11-15-3-5-16(6-4-15)23(27)28/h9-10,12,15-16H,3-8,11H2,1-2H3,(H,25,26)(H,27,28)/t15?,16-
• InChIKey: HEYIZHCGTGBHPZ-CXIWYSOXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)methyl]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-[(3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)methyl]cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164257660
• PubChem CID: 1762054

CALCULATED PROPERTIES

• Acid pKa: 4.4166093
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.357209
• LogD (pH = 7.4): 0.59834874
• Log P: 3.4735062
• Molar Refractivity: 113.6412 cm^3
• Polarizability: 44.940754 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds