(3R,5R)-5-(acetyloxy)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-yl acetate

• ChemBase ID: 306343
• Molecular Formular: C23H28O7
• Molecular Mass: 416.46422
• Monoisotopic Mass: 416.18350324
• SMILES: c1(c(ccc(c1)CC[C@H](C[C@@H](CCc1ccc(cc1)O)OC(=O)C)OC(=O)C)O)O
• Canonical SMILES: CC(=O)O[C@@H](C[C@H](OC(=O)C)CCc1ccc(c(c1)O)O)CCc1ccc(cc1)O
• InChI: InChI=1S/C23H28O7/c1-15(24)29-20(10-5-17-3-8-19(26)9-4-17)14-21(30-16(2)25)11-6-18-7-12-22(27)23(28)13-18/h3-4,7-9,12-13,20-21,26-28H,5-6,10-11,14H2,1-2H3/t20-,21-/m1/s1
• InChIKey: PBCHINDGXDDCEA-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5R)-5-(acetyloxy)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-yl acetate
• IUPAC Traditional name: (3R,5R)-5-(acetyloxy)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-yl acetate
• Synonyms: 1-(3,4-Dihydroxyphenyl)- 7-(4-hydroxyphenyl)heptane-3,5-diyl diacetate

Database IDs

• CAS Number: 1269839-26-0

CALCULATED PROPERTIES

• Acid pKa: 9.083152
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.857663
• LogD (pH = 7.4): 3.848873
• Log P: 3.8577757
• Molar Refractivity: 110.9423 cm^3
• Polarizability: 43.550148 Å^3
• Polar Surface Area: 113.29 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil