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

• ChemBase ID: 109563
• Molecular Formular: C18H26O12
• Molecular Mass: 434.39184
• Monoisotopic Mass: 434.14242627
• SMILES: CC(=O)OC[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@H](COC(=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-BRSBDYLESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R,5R)-1,2,4,5,6-pentakis(acetyloxy)hexan-3-yl acetate
• IUPAC Traditional name: (2R,3R,4R,5R)-1,2,4,5,6-pentakis(acetyloxy)hexan-3-yl acetate
• Synonyms: HEXA-O-ACETYL-D-MANNITOL; D-Mannitol hexaacetate; Hexa-O-acetyl-D-mannitol; 六乙酸甘露醇酯; 甘露醇六乙酸酯

Database IDs

• CAS Number: 642-00-2
• MDL Number: MFCD00067461
• Beilstein Number: 1730438
• PubChem SID: 162095268
• PubChem CID: 10288072

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: 122-124 °C

Safety Information

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

Product Information

• Purity: ≥96.0% (TLC)
• Grade: purum
• Empirical Formula (Hill Notation): C18H26O12

DETAILS

MP Biomedicals - 05211612

MP Biomedicals Rare Chemical collection