[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-(octyloxy)oxan-2-yl]methyl acetate

• ChemBase ID: 146961
• Molecular Formular: C22H36O10
• Molecular Mass: 460.51524
• Monoisotopic Mass: 460.23084735
• SMILES: CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CCCCCCCCO[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/C22H36O10/c1-6-7-8-9-10-11-12-27-22-21(31-17(5)26)20(30-16(4)25)19(29-15(3)24)18(32-22)13-28-14(2)23/h18-22H,6-13H2,1-5H3/t18-,19-,20+,21-,22-/m1/s1
• InChIKey: RNGLREVZONTJLS-QMCAAQAGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-(octyloxy)oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-(octyloxy)oxan-2-yl]methyl acetate
• Synonyms: 1-O-Octyl-β-D-glucopyranoside 2,3,4,6-tetraacetate; 1-O-辛基-β-D-吡喃葡萄糖苷 2,3,4,6-四乙酸酯

Database IDs

• CAS Number: 38954-67-5
• MDL Number: MFCD00192368
• PubChem SID: 24865256; 162241153
• PubChem CID: 9847074

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.5772626
• LogD (pH = 7.4): 2.5772626
• Log P: 2.5772626
• Molar Refractivity: 109.5582 cm^3
• Polarizability: 45.156124 Å^3
• Polar Surface Area: 123.66 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-52 °C (dec.)(lit.)
• Optical Rotation: [α]20/D -16°, c = 1.8 in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C22H36O10

DETAILS

Sigma Aldrich - 404578

Packaging
1 g in glass bottle