(2R,3R,4R,5S)-1,2,4,5,6-pentakis(acetyloxy)hexan-3-yl acetate

• ChemBase ID: 146490
• Molecular Formular: C18H26O12
• Molecular Mass: 434.39184
• Monoisotopic Mass: 434.14242627
• SMILES: CC(=O)OC[C@H]([C@H]([C@@H]([C@H](COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@@H]([C@@H]([C@@H](OC(=O)C)COC(=O)C)OC(=O)C)[C@H](OC(=O)C)COC(=O)C
• InChI: InChI=1S/C18H26O12/c1-9(19)25-7-15(27-11(3)21)17(29-13(5)23)18(30-14(6)24)16(28-12(4)22)8-26-10(2)20/h15-18H,7-8H2,1-6H3/t15-,16+,17-,18-/m1/s1
• InChIKey: NJVBTKVPPOFGAT-XMTFNYHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R,5S)-1,2,4,5,6-pentakis(acetyloxy)hexan-3-yl acetate
• IUPAC Traditional name: (2R,3R,4R,5S)-1,2,4,5,6-pentakis(acetyloxy)hexan-3-yl acetate
• Synonyms: D-Sorbitol hexaacetate; D-山梨糖醇六乙酸酯

Database IDs

• CAS Number: 7208-47-1
• EC Number: 230-588-6
• MDL Number: MFCD00008715
• PubChem SID: 24848762; 162240686
• PubChem CID: 9802952

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.0832664
• LogD (pH = 7.4): -1.0832664
• Log P: -1.0832664
• Molar Refractivity: 93.3126 cm^3
• Polarizability: 38.90281 Å^3
• Polar Surface Area: 157.8 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-104 °C(lit.)
• Optical Rotation: [α]20/D +9.5°, c = 1 in acetone

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: CH3CO2CH2[CH(O2CCH3)]4CH2O2CCH3

DETAILS

Sigma Aldrich - 146080

Packaging
25 g in poly bottle