2-(1-{[2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]methyl}cyclohexyl)acetic acid

• ChemBase ID: 216932
• Molecular Formular: C21H25NO7
• Molecular Mass: 403.4257
• Monoisotopic Mass: 403.16310215
• SMILES: c12oc(=O)c(c(c1ccc(c2O)O)C)CC(=O)NCC1(CC(=O)O)CCCCC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2O)O)NCC1(CCCCC1)CC(=O)O
• InChI: InChI=1S/C21H25NO7/c1-12-13-5-6-15(23)18(27)19(13)29-20(28)14(12)9-16(24)22-11-21(10-17(25)26)7-3-2-4-8-21/h5-6,23,27H,2-4,7-11H2,1H3,(H,22,24)(H,25,26)
• InChIKey: ICIMECWGOZJDHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]methyl}cyclohexyl)acetic acid
• IUPAC Traditional name: (1-{[2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamido]methyl}cyclohexyl)acetic acid

Database IDs

• PubChem SID: 164272842
• PubChem CID: 8016439

CALCULATED PROPERTIES

• Acid pKa: 4.1240726
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.2866739
• LogD (pH = 7.4): -0.50605875
• Log P: 2.6788454
• Molar Refractivity: 103.5443 cm^3
• Polarizability: 40.097572 Å^3
• Polar Surface Area: 133.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds