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

• ChemBase ID: 2888
• Molecular Formular: C20H36O12
• Molecular Mass: 468.49264
• Monoisotopic Mass: 468.22067659
• SMILES: CCCCCCCC(=O)OC[C@@H]1O[C@@](CO)(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
• Canonical SMILES: CCCCCCCC(=O)OC[C@@H]1O[C@@]([C@@H]([C@H]1O)O)(CO)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C20H36O12/c1-2-3-4-5-6-7-13(23)29-9-12-15(25)18(28)20(10-22,31-12)32-19-17(27)16(26)14(24)11(8-21)30-19/h11-12,14-19,21-22,24-28H,2-10H2,1H3/t11-,12-,14-,15-,16+,17-,18+,19+,20-/m0/s1
• InChIKey: AWSYOWHJNGZJGU-WPZSKCEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl octanoate
• IUPAC Traditional name: [(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl octanoate
• Synonyms: N-Octanoyl-B-D-Fructofuranosyl-a-D-Glucopyranoside,Sucrose Monocaproylate

Database IDs

• PubChem SID: 46507179; 160966335
• PubChem CID: 46936600

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.841928
• H Acceptors: 11
• H Donor: 7
• LogD (pH = 5.5): -1.1643306
• LogD (pH = 7.4): -1.1643461
• Log P: -1.1643304
• Molar Refractivity: 105.5575 cm^3
• Polarizability: 43.656715 Å^3
• Polar Surface Area: 195.6 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: -0.66
• LOG S: -1.56
• Solubility (Water): 1.29e+01 g/l

DETAILS

DrugBank - DB03190

Drug information: experimental