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

• ChemBase ID: 198862
• Molecular Formular: C29H29NO6
• Molecular Mass: 487.54366
• Monoisotopic Mass: 487.19948765
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC1CC[C@@H](C(=O)O)CC1)C)cc1c(c2C)occ1c1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccccc1)NCC1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C29H29NO6/c1-16-21-12-23-24(19-6-4-3-5-7-19)15-35-26(23)17(2)27(21)36-29(34)22(16)13-25(31)30-14-18-8-10-20(11-9-18)28(32)33/h3-7,12,15,18,20H,8-11,13-14H2,1-2H3,(H,30,31)(H,32,33)/t18?,20-
• InChIKey: NEMNQSJWPJSODF-NKPULZAQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254772
• PubChem CID: 1802982

CALCULATED PROPERTIES

• Acid pKa: 4.4689426
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6078215
• LogD (pH = 7.4): 1.8422385
• Log P: 4.676163
• Molar Refractivity: 134.1764 cm^3
• Polarizability: 54.035843 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