1-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]cyclohexane-1-carboxylic acid

• ChemBase ID: 201572
• Molecular Formular: C21H25NO6
• Molecular Mass: 387.4263
• Monoisotopic Mass: 387.16818753
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)NC1(C(=O)O)CCCCC1
• Canonical SMILES: O=C(NC1(CCCCC1)C(=O)O)CCc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C21H25NO6/c1-12-14-6-8-16(23)13(2)18(14)28-19(25)15(12)7-9-17(24)22-21(20(26)27)10-4-3-5-11-21/h6,8,23H,3-5,7,9-11H2,1-2H3,(H,22,24)(H,26,27)
• InChIKey: YZIPRXZMDZUQFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164257482
• PubChem CID: 5929073

CALCULATED PROPERTIES

• Acid pKa: 3.59125
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.27449
• LogD (pH = 7.4): -0.22748527
• Log P: 3.1791909
• Molar Refractivity: 101.9347 cm^3
• Polarizability: 39.375984 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds