4-[2-hydroxy-4-methoxy-6-(2-oxoheptyl)benzoyloxy]-2-methoxy-6-pentylbenzoic acid

• ChemBase ID: 304872
• Molecular Formular: C28H36O8
• Molecular Mass: 500.58064
• Monoisotopic Mass: 500.24101811
• SMILES: c1c(c(c(cc1OC)CC(=O)CCCCC)C(=O)Oc1cc(c(c(c1)CCCCC)C(=O)O)OC)O
• Canonical SMILES: CCCCCC(=O)Cc1cc(OC)cc(c1C(=O)Oc1cc(CCCCC)c(c(c1)OC)C(=O)O)O
• InChI: InChI=1S/C28H36O8/c1-5-7-9-11-18-14-22(17-24(35-4)26(18)27(31)32)36-28(33)25-19(13-20(29)12-10-8-6-2)15-21(34-3)16-23(25)30/h14-17,30H,5-13H2,1-4H3,(H,31,32)
• InChIKey: UANVCGQMNRTKGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-hydroxy-4-methoxy-6-(2-oxoheptyl)benzoyloxy]-2-methoxy-6-pentylbenzoic acid
• IUPAC Traditional name: 4-[2-hydroxy-4-methoxy-6-(2-oxoheptyl)benzoyloxy]-2-methoxy-6-pentylbenzoic acid
• Synonyms: Confluentic acid

Database IDs

• CAS Number: 6009-12-7

CALCULATED PROPERTIES

• Acid pKa: 3.7360132
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 5.852613
• LogD (pH = 7.4): 4.3226185
• Log P: 7.616668
• Molar Refractivity: 136.7582 cm^3
• Polarizability: 52.57184 Å^3
• Polar Surface Area: 119.36 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder