S-ethyl (2S,3R,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-4-methyl-6-triethylsilyloxyheptanethioate

C46H74O6SSi3 — CID 42631664

IUPACS-ethyl (2S,3R,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-4-methyl-6-triethylsilyloxyheptanethioate
SMILESCCSC(=O)[C@@H](OCc1ccc(OC)cc1)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](CC)(CC)CC
InChIInChI=1S/C46H74O6SSi3/c1-15-53-44(47)43(49-34-37-29-31-38(48-12)32-30-37)42(52-54(13,14)45(6,7)8)36(5)33-39(51-55(16-2,17-3)18-4)35-50-56(46(9,10)11,40-25-21-19-22-26-40)41-27-23-20-24-28-41/h19-32,36,39,42-43H,15-18,33-35H2,1-14H3/t36-,39-,42-,43+/m1/s1
InChIKeyHCWYWUJRWKSDTC-UUAMKGFUSA-N
MW839.42 g/mol
LogP11.24
Rot. Bonds22

About S-ethyl (2S,3R,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-4-methyl-6-triethylsilyloxyheptanethioate

S-ethyl (2S,3R,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-4-methyl-6-triethylsilyloxyheptanethioate (PubChem CID 42631664) has the molecular formula C46H74O6SSi3 and a molecular weight of 839.42 g/mol. Its IUPAC name is S-ethyl (2S,3R,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-4-methyl-6-triethylsilyloxyheptanethioate.

Molecular Properties

Compound NameS-ethyl (2S,3R,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-4-methyl-6-triethylsilyloxyheptanethioate
PubChem CID42631664
Molecular FormulaC46H74O6SSi3
Molecular Weight839.42 g/mol
Exact Mass838.45
IUPAC NameS-ethyl (2S,3R,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-4-methyl-6-triethylsilyloxyheptanethioate
SMILESCCSC(=O)[C@@H](OCc1ccc(OC)cc1)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](CC)(CC)CC
InChIInChI=1S/C46H74O6SSi3/c1-15-53-44(47)43(49-34-37-29-31-38(48-12)32-30-37)42(52-54(13,14)45(6,7)8)36(5)33-39(51-55(16-2,17-3)18-4)35-50-56(46(9,10)11,40-25-21-19-22-26-40)41-27-23-20-24-28-41/h19-32,36,39,42-43H,15-18,33-35H2,1-14H3/t36-,39-,42-,43+/m1/s1
InChIKeyHCWYWUJRWKSDTC-UUAMKGFUSA-N
XLogP11.24
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.42
LogP ≤ 511.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-ethyl (2S,3R,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-4-methyl-6-triethylsilyloxyheptanethioate with MolForge

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Related Compounds

(3R,4R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptanal
CID 23636317
tert-butyl-[(2S)-14-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]tetradecoxy]-diphenylsilane
CID 101416747
(3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-10-[tert-butyl(diphenyl)silyl]oxy-1-diethoxyphosphoryl-6-[(4-methoxyphenyl)methoxy]-3-methyldecan-2-one
CID 11262939
(3S,4S,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(4-methoxyphenyl)methoxy]-5-methyloctan-2-ol
CID 71469752
(2S,4S,5S,6R,7R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-11-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-5-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-7-phenylmethoxyundecan-1-ol
CID 71696774
S-ethyl (2R,3S,4E,6R,7R,9R,12Z)-9-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-13-cyclohexyl-2-ethyl-7-[(4-methoxyphenyl)methoxy]-3,6-bis(triethylsilyloxy)trideca-4,12-dien-10-ynethioate
CID 11722233
(Z,4S,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]non-5-en-2-one
CID 71726038
(3S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyhexan-2-one
CID 11753665
(4S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-7,9-dimethyl-10-phenylmethoxydecan-2-one
CID 11318925
(5R,6S,7R,8S,9S,10R)-9-[tert-butyl(dimethyl)silyl]oxy-11-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,6,8,10-tetramethyl-7-triethylsilyloxyundecan-3-one
CID 23246877
tert-butyl (2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxymethoxy]-2-methylbutanoate
CID 100990270
(4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methoxyphenyl)methoxymethoxy]-2-methylpent-1-en-3-one
CID 11734175

Frequently Asked Questions

What is the IUPAC name of S-ethyl (2S,3R,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-4-methyl-6-triethylsilyloxyheptanethioate?
The IUPAC name of S-ethyl (2S,3R,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-4-methyl-6-triethylsilyloxyheptanethioate (CID 42631664) is S-ethyl (2S,3R,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-4-methyl-6-triethylsilyloxyheptanethioate.
What is the SMILES notation for S-ethyl (2S,3R,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-4-methyl-6-triethylsilyloxyheptanethioate?
The canonical SMILES for S-ethyl (2S,3R,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-4-methyl-6-triethylsilyloxyheptanethioate is CCSC(=O)[C@@H](OCc1ccc(OC)cc1)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](CC)(CC)CC.
What is the InChIKey of S-ethyl (2S,3R,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-4-methyl-6-triethylsilyloxyheptanethioate?
The InChIKey is HCWYWUJRWKSDTC-UUAMKGFUSA-N. The full InChI is InChI=1S/C46H74O6SSi3/c1-15-53-44(47)43(49-34-37-29-31-38(48-12)32-30-37)42(52-54(13,14)45(6,7)8)36(5)33-39(51-55(16-2,17-3)18-4)35-50-56(46(9,10)11,40-25-21-19-22-26-40)41-27-23-20-24-28-41/h19-32,36,39,42-43H,15-18,33-35H2,1-14H3/t36-,39-,42-,43+/m1/s1.
What are the key properties of S-ethyl (2S,3R,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-4-methyl-6-triethylsilyloxyheptanethioate?
S-ethyl (2S,3R,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-4-methyl-6-triethylsilyloxyheptanethioate has a molecular weight of 839.42 g/mol, XLogP of 11.24, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (2S,3R,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-4-methyl-6-triethylsilyloxyheptanethioate is sourced from PubChem (CID 42631664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).