4-[(2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)methyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 204075
• Molecular Formular: C25H29NO6
• Molecular Mass: 439.50086
• Monoisotopic Mass: 439.19948765
• SMILES: c1(c2c3oc(c(c3c(cc2oc(=O)c1CC(=O)NCC1CC[C@H](C(=O)O)CC1)C)C)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C)NCC1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C25H29NO6/c1-12-9-19-22(23-21(12)13(2)15(4)31-23)14(3)18(25(30)32-19)10-20(27)26-11-16-5-7-17(8-6-16)24(28)29/h9,16-17H,5-8,10-11H2,1-4H3,(H,26,27)(H,28,29)/t16?,17-
• InChIKey: KKFBJQHCTZFQTR-FITNRVMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)methyl]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-[(2-{2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamido)methyl]cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164259985
• PubChem CID: 1767704

CALCULATED PROPERTIES

• Acid pKa: 4.4689426
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.673579
• LogD (pH = 7.4): 0.9079958
• Log P: 3.7419202
• Molar Refractivity: 119.2311 cm^3
• Polarizability: 46.62749 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