methyl 8-{[(2R,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}octanoate

• ChemBase ID: 172826
• Molecular Formular: C23H36O12
• Molecular Mass: 504.52474
• Monoisotopic Mass: 504.22067659
• SMILES: [C@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)OCCCCCCCC(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: COC(=O)CCCCCCCO[C@@H]1O[C@@H](COC(=O)C)[C@@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C23H36O12/c1-14(24)31-13-18-20(32-15(2)25)21(33-16(3)26)22(34-17(4)27)23(35-18)30-12-10-8-6-7-9-11-19(28)29-5/h18,20-23H,6-13H2,1-5H3/t18-,20+,21+,22-,23-/m1/s1
• InChIKey: MBUXWCCGBYMVBI-YDXQKAQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-{[(2R,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}octanoate
• IUPAC Traditional name: methyl 8-{[(2R,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}octanoate
• Synonyms: 8-[(2,3,4,6-Tetra-O-acetyl-β-D-galactopyranosyl)oxy]octanoic Acid Methyl Ester; 8-Methoxycarbonyloctanoyl-2',3',4',6-tetra-O-acetyl-β-D-galactopyranoside

Database IDs

• CAS Number: 93619-78-4
• PubChem SID: 164228736
• PubChem CID: 71750033

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.4029149
• LogD (pH = 7.4): 1.4029149
• Log P: 1.4029149
• Molar Refractivity: 115.9927 cm^3
• Polarizability: 47.873596 Å^3
• Polar Surface Area: 149.96 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Pale Yellow Oil