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

• ChemBase ID: 204238
• Molecular Formular: C26H31NO6
• Molecular Mass: 453.52744
• Monoisotopic Mass: 453.21513772
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CC(=O)NCC1CC[C@H](C(=O)O)CC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C)NCC1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C26H31NO6/c1-14-17-9-19-20(26(2,3)4)13-32-21(19)11-22(17)33-25(31)18(14)10-23(28)27-12-15-5-7-16(8-6-15)24(29)30/h9,11,13,15-16H,5-8,10,12H2,1-4H3,(H,27,28)(H,29,30)/t15?,16-
• InChIKey: VVHIMZBKOGZHBX-CXIWYSOXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260148
• PubChem CID: 1768213

CALCULATED PROPERTIES

• Acid pKa: 4.4689426
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9922311
• LogD (pH = 7.4): 1.226648
• Log P: 4.0605726
• Molar Refractivity: 122.6649 cm^3
• Polarizability: 48.61545 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