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

• ChemBase ID: 203994
• Molecular Formular: C29H29NO6
• Molecular Mass: 487.54366
• Monoisotopic Mass: 487.19948765
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)c1ccccc1)c2)C)CC(=O)NCC1CC[C@@H](C(=O)O)CC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)NCC1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C29H29NO6/c1-16-21-12-23-25(35-17(2)27(23)19-6-4-3-5-7-19)14-24(21)36-29(34)22(16)13-26(31)30-15-18-8-10-20(11-9-18)28(32)33/h3-7,12,14,18,20H,8-11,13,15H2,1-2H3,(H,30,31)(H,32,33)/t18?,20-
• InChIKey: SRPFLAWELYPLTR-NKPULZAQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259904
• PubChem CID: 1767461

CALCULATED PROPERTIES

• Acid pKa: 4.4689426
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2939615
• LogD (pH = 7.4): 1.5283785
• Log P: 4.362303
• Molar Refractivity: 134.2849 cm^3
• Polarizability: 54.033287 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