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120705-67-1

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Basic Information
CAS No.: 120705-67-1
Name: (5R,6S)-6-[(1R)-1-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]ethyl]-7-oxo-3-[(2R)-tetrahydro-2-furanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid 2-propenyl ester
Molecular Structure:
Molecular Structure of 120705-67-1 ((5R,6S)-6-[(1R)-1-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]ethyl]-7-oxo-3-[(2R)-tetrahydro-2-furanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid 2-propenyl ester)
Formula: C21H33NO5SSi
Molecular Weight: 439.648
Synonyms: 4-Thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylicacid,6-[(1R)-1-[[(1,1-dimethylethyl)dimethylsilyl]oxy]ethyl]-7-oxo-3-[(2R)-tetrahydro-2-furanyl]-,2-propenyl ester, (5R,6S)- (9CI);4-Thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,6-[1-[[(1,1-dimethylethyl)dimethylsilyl]oxy]ethyl]-7-oxo-3-(tetrahydro-2-furanyl)-,2-propenyl ester, [5R-[3(R*),5a,6a(R*)]]-;
Density: 1.169 g/cm3
Boiling Point: 536.282 °C at 760 mmHg
Flash Point: 278.133 °C
PSA: 90.37000
LogP: 3.98570
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Specification

The CAS register number of (5R,6S)-6-[(1R)-1-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]ethyl]-7-oxo-3-[(2R)-tetrahydro-2-furanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid 2-propenyl ester is 120705-67-1. It also can be called as 4-Thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,6-[1-[[(1,1-dimethylethyl)dimethylsilyl]oxy]ethyl]-7-oxo-3-(tetrahydro-2-furanyl)-,2-propenyl ester, [5R-[3(R*),5a,6a(R*)]]- and the systematic name about this chemical is 4-Thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 6-[(1R)-1-[[(1,1-dimethylethyl)dimethylsilyl]oxy]ethyl]-7-oxo-3-[(2R)-tetrahydro-2-furanyl]-, 2-propen-1-yl ester, (5R,6S)-. The molecular formula about this chemical is C21H33NO5SSi and the molecular weight is 439.64.

Physical properties about (5R,6S)-6-[(1R)-1-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]ethyl]-7-oxo-3-[(2R)-tetrahydro-2-furanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid 2-propenyl ester are: (1)ACD/LogP: 3.67; (2)ACD/LogD (pH 5.5): 3.67; (3)ACD/LogD (pH 7.4): 3.67 ; (4)#H bond acceptors: 6; (5)#Freely Rotating Bonds: 9; (6)Polar Surface Area: 90.37Å2; (7)Index of Refraction: 1.542; (8)Molar Refractivity: 118.4 cm3; (9)Molar Volume: 376.1 cm3; (10)Polarizability: 46.93x10-24cm3; (11)Surface Tension: 40.7 dyne/cm; (12)Enthalpy of Vaporization: 81.29 kJ/mol; (13)Boiling Point: 536.3 °C at 760 mmHg; (14)Vapour Pressure: 1.42E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2S\C(=C(/N12)C(=O)OCC=C)[C@H]3CCCO3
(2)InChI: InChI=1/C21H33NO5SSi/c1-8-11-26-20(24)16-17(14-10-9-12-25-14)28-19-15(18(23)22(16)19)13(2)27-29(6,7)21(3,4)5/h8,13-15,19H,1,9-12H2,2-7H3/t13-,14-,15+,19-/m1/s1
(3)InChIKey: MASHLNCIEFIURF-BKEDOTJMBS
(4)Std. InChI: InChI=1S/C21H33NO5SSi/c1-8-11-26-20(24)16-17(14-10-9-12-25-14)28-19-15(18(23)22(16)19)13(2)27-29(6,7)21(3,4)5/h8,13-15,19H,1,9-12H2,2-7H3/t13-,14-,15+,19-/m1/s1
(5)Std. InChIKey: MASHLNCIEFIURF-BKEDOTJMSA-N