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

• ChemBase ID: 201877
• Molecular Formular: C25H29NO6
• Molecular Mass: 439.50086
• Monoisotopic Mass: 439.19948765
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC1CC[C@H](C(=O)O)CC1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)NCC1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C25H29NO6/c1-12-15(4)31-22-14(3)23-19(9-18(12)22)13(2)20(25(30)32-23)10-21(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: RQSWZPXPZCFMFX-FITNRVMRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257787
• PubChem CID: 1762436

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: 46.626938 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