(3R,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-yl acetate

• ChemBase ID: 306367
• Molecular Formular: C21H26O5
• Molecular Mass: 358.42814
• Monoisotopic Mass: 358.17802393
• SMILES: c1c(ccc(c1)CC[C@H](C[C@@H](CCc1ccc(cc1)O)O)OC(=O)C)O
• Canonical SMILES: O[C@@H](C[C@H](OC(=O)C)CCc1ccc(cc1)O)CCc1ccc(cc1)O
• InChI: InChI=1S/C21H26O5/c1-15(22)26-21(13-7-17-4-10-19(24)11-5-17)14-20(25)12-6-16-2-8-18(23)9-3-16/h2-5,8-11,20-21,23-25H,6-7,12-14H2,1H3/t20-,21-/m1/s1
• InChIKey: FMFLPOLVWWPIPP-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-yl acetate
• IUPAC Traditional name: (3R,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-yl acetate
• Synonyms: 5-Hydroxy-1,7-bis(4-hydroxyphenyl) heptan-3-yl acetate

Database IDs

• CAS Number: 1269839-24-8

CALCULATED PROPERTIES

• Acid pKa: 9.440366
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.720166
• LogD (pH = 7.4): 3.7162945
• Log P: 3.7202156
• Molar Refractivity: 99.8099 cm^3
• Polarizability: 39.011955 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil