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

• ChemBase ID: 200764
• Molecular Formular: C24H27NO6
• Molecular Mass: 425.47428
• Monoisotopic Mass: 425.18383759
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)NCC1CC[C@H](C(=O)O)CC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NCC1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C24H27NO6/c1-12-14(3)30-20-10-21-18(8-17(12)20)13(2)19(24(29)31-21)9-22(26)25-11-15-4-6-16(7-5-15)23(27)28/h8,10,15-16H,4-7,9,11H2,1-3H3,(H,25,26)(H,27,28)/t15?,16-
• InChIKey: WWQIGKDBOAPWLC-CXIWYSOXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256674
• PubChem CID: 1805479

CALCULATED PROPERTIES

• Acid pKa: 4.4689426
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1601574
• LogD (pH = 7.4): 0.39457446
• Log P: 3.228499
• Molar Refractivity: 114.1899 cm^3
• Polarizability: 44.86381 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