methyl 9-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonanoate

• ChemBase ID: 4235
• Molecular Formular: C16H30O8
• Molecular Mass: 350.4046
• Monoisotopic Mass: 350.19406792
• SMILES: COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
• Canonical SMILES: COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C16H30O8/c1-22-12(18)8-6-4-2-3-5-7-9-23-16-15(21)14(20)13(19)11(10-17)24-16/h11,13-17,19-21H,2-10H2,1H3/t11-,13+,14+,15-,16-/m1/s1
• InChIKey: ZJZBQHWSENWEMY-DZQJYWQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonanoate
• IUPAC Traditional name: @galactose grease
• Synonyms: GALACTOSE GREASE

Database IDs

• PubChem SID: 160967667; 46506565
• PubChem CID: 5326972

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.210987
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.08298183
• LogD (pH = 7.4): 0.08297521
• Log P: 0.082981914
• Molar Refractivity: 83.9877 cm^3
• Polarizability: 34.26607 Å^3
• Polar Surface Area: 125.68 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.46
• LOG S: -1.71
• Solubility (Water): 6.89e+00 g/l

DETAILS

DrugBank - DB04680

Drug information: experimental