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

• ChemBase ID: 199594
• Molecular Formular: C25H29NO6
• Molecular Mass: 439.50086
• Monoisotopic Mass: 439.19948765
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)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)oc(c1C)C
• InChI: InChI=1S/C25H29NO6/c1-13-15(3)31-21-11-22-20(10-19(13)21)14(2)18(25(30)32-22)8-9-23(27)26-12-16-4-6-17(7-5-16)24(28)29/h10-11,16-17H,4-9,12H2,1-3H3,(H,26,27)(H,28,29)/t16?,17-
• InChIKey: GCMVHJRECYVDHQ-FITNRVMRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255504
• PubChem CID: 1804027

CALCULATED PROPERTIES

• Acid pKa: 4.4166093
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5567703
• LogD (pH = 7.4): 0.79791003
• Log P: 3.6730676
• Molar Refractivity: 118.7909 cm^3
• Polarizability: 46.701485 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