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CAS No.: 4163-65-9
Name: 1,2,3,4,6-PENTA-O-ACETYL-ALPHA-D-MANNOPYRANOSE
Article Data: 9
Molecular Structure:
Molecular Structure of 4163-65-9 (1,2,3,4,6-PENTA-O-ACETYL-ALPHA-D-MANNOPYRANOSE)
Formula: C16H22O11
Molecular Weight: 390.344
Synonyms: Mannopyranose,pentaacetate, a-D-(8CI);a-D-Mannopyranose, pentaacetate(9CI);1,2,3,4,6-Penta-O-acetyl-a-D-mannopyranose;1,2,3,4,6-Penta-O-acetyl-a-D-mannose;2,3,4,6-Tetra-O-acetyl-a-D-mannopyranosyl acetate;NSC51251;Penta-O-acetyl-a-D-mannopyranose;a-D-Mannose pentaacetate;
EINECS: 609-945-9
Density: 1.3 g/cm3
Melting Point: 64-75 °C
Boiling Point: 434.77 °C at 760 mmHg
Flash Point: 188.052 °C
PSA: 140.73000
LogP: -0.36740
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Specification

The alpha-D-Mannopyranose,1,2,3,4,6-pentaacetate, with the CAS registry number 4163-65-9, is also known as Glucopyranose, pentaacetate, .beta.-D-. It belongs to the product category of 13C & 2H Sugars. This chemical's molecular formula is C16H22O11 and molecular weight is 390.34. Its IUPAC name is called (3,4,5,6-tetraacetyloxyoxan-2-yl)methyl acetate.

Physical properties of alpha-D-Mannopyranose,1,2,3,4,6-pentaacetate: (1)ACD/LogP: 0.63; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 11; (4)#Freely Rotating Bonds: 11; (5)Index of Refraction: 1.482; (6)Molar Refractivity: 85.001 cm3; (7)Molar Volume: 298.019 cm3; (8)Surface Tension: 46.708 dyne/cm; (9)Density: 1.31 g/cm3; (10)Flash Point: 188.052 °C; (11)Enthalpy of Vaporization: 69.094 kJ/mol; (12)Boiling Point: 434.77 °C at 760 mmHg; (13)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O[C@H]1O[C@@H]([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@H]1OC(=O)C)COC(=O)C)C
(2)InChI: InChI=1/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h12-16H,6H2,1-5H3/t12-,13-,14+,15+,16+/m1/s1
(3)InChIKey: LPTITAGPBXDDGR-OWYFMNJBBC