4-[(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)methyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 201698
• Molecular Formular: C24H27NO6
• Molecular Mass: 425.47428
• Monoisotopic Mass: 425.18383759
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC1CC[C@H](C(=O)O)CC1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)NCC1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C24H27NO6/c1-12-11-30-21-14(3)22-18(8-17(12)21)13(2)19(24(29)31-22)9-20(26)25-10-15-4-6-16(7-5-15)23(27)28/h8,11,15-16H,4-7,9-10H2,1-3H3,(H,25,26)(H,27,28)/t15?,16-
• InChIKey: CSBGBRXBECGICR-CXIWYSOXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)methyl]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-[(2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)methyl]cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164257608
• PubChem CID: 1761409

CALCULATED PROPERTIES

• Acid pKa: 4.4689426
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4740176
• LogD (pH = 7.4): 0.7084345
• Log P: 3.542359
• Molar Refractivity: 114.0814 cm^3
• Polarizability: 44.866417 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds