 Home > Encyclopedia > [(1S,3R,4S,4aS,7S,8S,8aS)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-chloro-4a-hydroxy-3,7-dimethyl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate

[(1S,3R,4S,4aS,7S,8S,8aS)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-chloro-4a-hydroxy-3,7-dimethyl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate

[(1S,3R,4S,4aS,7S,8S,8aS)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-chloro-4a-hydroxy-3,7-dimethyl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate structure

CAS No:
123852-10-8
Formula:
C31H53ClO6Si
Chemical Name:
[(1S,3R,4S,4aS,7S,8S,8aS)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-chloro-4a-hydroxy-3,7-dimethyl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
Synonyms:
2,2-Dimethylbutanoic Acid [1S-[1|A,3|A,4|A,4a|A,7|A,8|A(2S*,4S*)]]-4-Chloro-8-[2-[4-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]tetrahydro-6-oxo-2H-pyran-2-yl]ethyl]-1,2,3,4,4a,7,8,8a-octahydro-4a-hydroxy-3,7-dimethyl-1-naphthalenyl Ester; 4-tert-Butyldimethylsilyl-5'-chloro-4a'-hydroxy Simvastatin;

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[(1S,3R,4S,4aS,7S,8S,8aS)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-chloro-4a-hydroxy-3,7-dimethyl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate Basic Attributes

Molecular Weight：

585.28700

Exact Mass：

584.3299936

DSSTox ID：

DTXSID10438779

Characteristics

PSA：

82.06000

XLogP3：

7.02720

Density：

1.09g/cm3

Boiling Point：

618.9ºC

Flash Point：

328.1ºC

Refractive Index：

1.51

Vapor Pressure：

6.55E-18mmHg at 25°C

Computed Properties

Molecular Weight:585.3
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:10
Exact Mass:584.3299936
Monoisotopic Mass:584.3299936
Topological Polar Surface Area:82.1
Heavy Atom Count:39
Complexity:927
Defined Atom Stereocenter Count:9
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of [(1S,3R,4S,4aS,7S,8S,8aS)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-chloro-4a-hydroxy-3,7-dimethyl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate

Basic Attributes
Characteristics
Computed Properties
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