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50605-12-4

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Basic Information
CAS No.: 50605-12-4
Name: Benzyl 2-Acetamido-2-deoxy-4,6-O-isopropylidene-b-D-glucopyranoside
Article Data: 4
Molecular Structure:
Molecular Structure of 50605-12-4 (Benzyl 2-Acetamido-2-deoxy-4,6-O-isopropylidene-b-D-glucopyranoside)
Formula: C18H25NO6
Molecular Weight: 351.4
Synonyms: N-[(6R,7S,8R,8aS)-6-Benzyloxy-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide;
Density: 1.259 g/cm3
Melting Point: 173.5-175.5 °C
Boiling Point: 567.57 °C at 760 mmHg
Flash Point: 297.056 °C
PSA: 86.25000
LogP: 1.33610
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  • Benzyl 2-Acetamido-2-deoxy-4,6-O-isopropylidene-b-D-glucopyranoside

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Specification

The b-D-Glucopyranoside, phenylmethyl2-(acetylamino)-2-deoxy-4,6-O-(1-methylethylidene)- with CAS registry number of 50605-12-4 is also known as Benzyl 2-acetamido-2-deoxy-4,6-o-isopropylidene-b-d-glucopyranoside. The systematic name is N-[(6R,7S,8R,8aS)-6-Benzyloxy-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide. It belongs to product categories of Carbohydrates & Derivatives. In addition, the formula is C18H25NO6 and the molecular weight is 351.39. What's more, it is used as an intermediate in the synthesis of Lipid A.

Physical properties about b-D-Glucopyranoside, phenylmethyl2-(acetylamino)-2-deoxy-4,6-O-(1-methylethylidene)- are: (1)ACD/LogP: 1.61; (2)ACD/LogD (pH 5.5): 1.605; (3)ACD/LogD (pH 7.4): 1.604; (4)ACD/BCF (pH 5.5): 9.759; (5)ACD/BCF (pH 7.4): 9.759; (6)ACD/KOC (pH 5.5): 177.766; (7)ACD/KOC (pH 7.4): 177.765; (8)#H bond acceptors: 7; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 5; (11)Index of Refraction: 1.561; (12)Molar Refractivity: 90.398 cm3; (13)Molar Volume: 279.076 cm3; (14)Surface Tension: 50.342 dyne/cm; (15)Density: 1.259 g/cm3; (16)Flash Point: 297.056 °C; (17)Enthalpy of Vaporization: 89.633 kJ/mol; (18)Boiling Point: 567.57 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
1. SMILES: CC(=O)N[C@H]1[C@H]([C@H]2C(COC(O2)(C)C)O[C@H]1OCc3ccccc3)O
2. InChI: InChI=1/C18H25NO6/c1-11(20)19-14-15(21)16-13(10-23-18(2,3)25-16)24-17(14)22-9-12-7-5-4-6-8-12/h4-8,13-17,21H,9-10H2,1-3H3,(H,19,20)/t13?,14-,15+,16+,17+/m0/s1
3. InChIKey: BBFJZZWRXVVKEC-JQRKRLSSBE
4. Std. InChI: InChI=1S/C18H25NO6/c1-11(20)19-14-15(21)16-13(10-23-18(2,3)25-16)24-17(14)22-9-12-7-5-4-6-8-12/h4-8,13-17,21H,9-10H2,1-3H3,(H,19,20)/t13?,14-,15+,16+,17+/m0/s1
5. Std. InChIKey: BBFJZZWRXVVKEC-JQRKRLSSSA-N