(2R,3R,4S,5S,6R)-2-{[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dien-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 305130
• Molecular Formular: C16H28O7
• Molecular Mass: 332.38932
• Monoisotopic Mass: 332.18350324
• SMILES: C(/C(=C/CCC(C=C)(O)C)/C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
• Canonical SMILES: OC[C@H]1O[C@@H](OC/C(=C/CCC(C=C)(O)C)/C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C16H28O7/c1-4-16(3,21)7-5-6-10(2)9-22-15-14(20)13(19)12(18)11(8-17)23-15/h4,6,11-15,17-21H,1,5,7-9H2,2-3H3/b10-6+/t11-,12-,13+,14-,15-,16?/m1/s1
• InChIKey: WEHZDNHJZBEGME-GTQRNPCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5S,6R)-2-{[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dien-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2R,3R,4S,5S,6R)-2-{[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dien-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: Betulalbuside A

Database IDs

• CAS Number: 64776-96-1

CALCULATED PROPERTIES

• Acid pKa: 12.210511
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -0.4041145
• LogD (pH = 7.4): -0.40412107
• Log P: -0.40411434
• Molar Refractivity: 84.3946 cm^3
• Polarizability: 33.561222 Å^3
• Polar Surface Area: 119.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil