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145451-95-2

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Basic Information
CAS No.: 145451-95-2
Name: (3R,4S,5S,6S)-1-Aza-5-(t-butyldimethylsilyloxymethyl)-4-hydroxy-6-isopropyl-3-methyl-7-oxabicyclo[3.3.0]-octan-2-one
Article Data: 3
Molecular Structure:
Molecular Structure of 145451-95-2 ((3R,4S,5S,6S)-1-Aza-5-(t-butyldimethylsilyloxymethyl)-4-hydroxy-6-isopropyl-3-methyl-7-oxabicyclo[3.3.0]-octan-2-one)
Formula: C17H33NO4Si
Molecular Weight: 343.53
Synonyms: (1S,6R,7S,7aS)-7a-({[tert-Butyl(dimethyl)silyl]oxy}methyl)-7-hydroxy-6-methyl-1-(1-methylethyl)tetrahydro-5H-pyrrolo[1,2-c][1,3]oxazol-5-one;
Density: 1.064 g/cm3
Melting Point: 98-99°C
Boiling Point: 438.025 °C at 760 mmHg
Flash Point: 218.71 °C
PSA: 59.00000
LogP: 2.53640
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Specification

The CAS registry number of (3R,4S,5S,6S)-1-Aza-5-(t-butyldimethylsilyloxymethyl)-4-hydroxy-6-isopropyl-3-methyl-7-oxabicyclo[3.3.0]-octan-2-one is 145451-95-2. The systematic name is (1S,6R,7S,7aS)-7a-({[tert-butyl(dimethyl)silyl]oxy}methyl)-7-hydroxy-6-methyl-1-(1-methylethyl)tetrahydro-5H-pyrrolo[1,2-c][1,3]oxazol-5-one. In addition, the molecular formula is C17H33NO4Si and the molecular weight is 343.53. What's more, it is a kind of white solid and belongs to the classes of Chiral Reagents; Intermediates.

Physical properties about (3R,4S,5S,6S)-1-Aza-5-(t-butyldimethylsilyloxymethyl)-4-hydroxy-6-isopropyl-3-methyl-7-oxabicyclo[3.3.0]-octan-2-one are: (1)ACD/LogP: 4.22; (2)ACD/LogD (pH 5.5): 3; (3)ACD/LogD (pH 7.4): 3; (4)ACD/BCF (pH 5.5): 97; (5)ACD/BCF (pH 7.4): 97; (6)ACD/KOC (pH 5.5): 919; (7)ACD/KOC (pH 7.4): 919; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 59 Å2; (12)Index of Refraction: 1.496; (13)Molar Refractivity: 94.368 cm3; (14)Molar Volume: 322.969 cm3; (15)Polarizability: 37.41 ×10-24cm3; (16)Surface Tension: 35.013 dyne/cm; (17)Density: 1.064 g/cm3; (18)Flash Point: 218.71 °C; (19)Enthalpy of Vaporization: 80.193 kJ/mol; (20)Boiling Point: 438.025 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2N1[C@](CO[Si](C(C)(C)C)(C)C)([C@@H](OC1)C(C)C)[C@@H](O)[C@H]2C
(2)InChI: InChI=1/C17H33NO4Si/c1-11(2)14-17(9-22-23(7,8)16(4,5)6)13(19)12(3)15(20)18(17)10-21-14/h11-14,19H,9-10H2,1-8H3/t12-,13+,14+,17+/m1/s1
(3)InChIKey: SNCGIBQNVLXTJR-FHIRATQRBI