4-[(3R)-7-(3,4-dihydroxyphenyl)-3-hydroxyheptyl]benzene-1,2-diol

• ChemBase ID: 305446
• Molecular Formular: C19H24O5
• Molecular Mass: 332.39086
• Monoisotopic Mass: 332.16237387
• SMILES: c1(c(ccc(c1)CC[C@@H](CCCCc1ccc(c(c1)O)O)O)O)O
• Canonical SMILES: O[C@@H](CCc1ccc(c(c1)O)O)CCCCc1ccc(c(c1)O)O
• InChI: InChI=1S/C19H24O5/c20-15(8-5-14-7-10-17(22)19(24)12-14)4-2-1-3-13-6-9-16(21)18(23)11-13/h6-7,9-12,15,20-24H,1-5,8H2/t15-/m1/s1
• InChIKey: KCWHZHZEQUHBCW-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3R)-7-(3,4-dihydroxyphenyl)-3-hydroxyheptyl]benzene-1,2-diol
• IUPAC Traditional name: 4-[(3R)-7-(3,4-dihydroxyphenyl)-3-hydroxyheptyl]benzene-1,2-diol
• Synonyms: 1,7-Bis(3,4-dihydroxyphenyl)-3-heptanol; Rubranol

Database IDs

• CAS Number: 211126-61-3

CALCULATED PROPERTIES

• Acid pKa: 9.211215
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): 4.131388
• LogD (pH = 7.4): 4.124832
• Log P: 4.131472
• Molar Refractivity: 92.9943 cm^3
• Polarizability: 35.70365 Å^3
• Polar Surface Area: 101.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil

Product Information

• Purity: 98.0