[(E,2R,3S,4S,8S)-9-(1,3-benzothiazol-2-ylsulfonyl)-3-methoxy-4,6,8-trimethylnon-5-en-2-yl]oxy-tert-butyl-dimethylsilane

C26H43NO4S2Si — CID 640706

IUPAC[(E,2R,3S,4S,8S)-9-(1,3-benzothiazol-2-ylsulfonyl)-3-methoxy-4,6,8-trimethylnon-5-en-2-yl]oxy-tert-butyl-dimethylsilane
SMILESCO[C@@H]([C@@H](C)/C=C(\C)C[C@H](C)CS(=O)(=O)c1nc2ccccc2s1)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H43NO4S2Si/c1-18(16-20(3)24(30-8)21(4)31-34(9,10)26(5,6)7)15-19(2)17-33(28,29)25-27-22-13-11-12-14-23(22)32-25/h11-14,16,19-21,24H,15,17H2,1-10H3/b18-16+/t19-,20-,21+,24-/m0/s1
InChIKeyKJWAUKJZAYDFPM-SCCSGHHCSA-N
MW525.85 g/mol
LogP7.10
Rot. Bonds11

About [(E,2R,3S,4S,8S)-9-(1,3-benzothiazol-2-ylsulfonyl)-3-methoxy-4,6,8-trimethylnon-5-en-2-yl]oxy-tert-butyl-dimethylsilane

[(E,2R,3S,4S,8S)-9-(1,3-benzothiazol-2-ylsulfonyl)-3-methoxy-4,6,8-trimethylnon-5-en-2-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 640706) has the molecular formula C26H43NO4S2Si and a molecular weight of 525.85 g/mol. Its IUPAC name is [(E,2R,3S,4S,8S)-9-(1,3-benzothiazol-2-ylsulfonyl)-3-methoxy-4,6,8-trimethylnon-5-en-2-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(E,2R,3S,4S,8S)-9-(1,3-benzothiazol-2-ylsulfonyl)-3-methoxy-4,6,8-trimethylnon-5-en-2-yl]oxy-tert-butyl-dimethylsilane
PubChem CID640706
Molecular FormulaC26H43NO4S2Si
Molecular Weight525.85 g/mol
Exact Mass525.24
IUPAC Name[(E,2R,3S,4S,8S)-9-(1,3-benzothiazol-2-ylsulfonyl)-3-methoxy-4,6,8-trimethylnon-5-en-2-yl]oxy-tert-butyl-dimethylsilane
SMILESCO[C@@H]([C@@H](C)/C=C(\C)C[C@H](C)CS(=O)(=O)c1nc2ccccc2s1)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H43NO4S2Si/c1-18(16-20(3)24(30-8)21(4)31-34(9,10)26(5,6)7)15-19(2)17-33(28,29)25-27-22-13-11-12-14-23(22)32-25/h11-14,16,19-21,24H,15,17H2,1-10H3/b18-16+/t19-,20-,21+,24-/m0/s1
InChIKeyKJWAUKJZAYDFPM-SCCSGHHCSA-N
XLogP7.10
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.85
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(E,2S,3S,4S,8R)-9-(1,3-benzothiazol-2-ylsulfonyl)-3-methoxy-4,6,8-trimethylnon-5-en-2-yl]oxy-tert-butyl-dimethylsilane
CID 11060439
(2S,3R,4R)-4-[(2R,3R)-3-[(2S)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropyl]-3-methyloxiran-2-yl]-3-methoxypentan-2-ol
CID 10574503
[(2S)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropoxy]-tert-butyl-diphenylsilane
CID 11827319
2-[(E,4S,5S)-5-methoxy-2,4-dimethyl-6-phenylhex-2-enyl]sulfonyl-1,3-benzothiazole
CID 102124095
methyl (2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropanoate
CID 101477114
[(3S,4S)-6-(1,3-benzothiazol-2-ylsulfonyl)-4-methyl-1-phenylmethoxyhexan-3-yl]oxy-tert-butyl-dimethylsilane
CID 50915696
[(2E,4Z,8Z,11Z)-1-(1,3-benzothiazol-2-ylsulfonyl)tetradeca-2,4,8,11-tetraen-6-yl]oxy-tert-butyl-dimethylsilane
CID 102518306
2-[(2Z,4E)-3-methylhexa-2,4-dienyl]sulfonyl-1,3-benzothiazole
CID 135132913
2-[1,3-benzothiazol-2-ylsulfonyl(dideuterio)methyl]-1,3-benzothiazole
CID 56955628
2-prop-2-enylsulfonyl-1,3-benzothiazole
CID 701066
(2S)-4-[4-(1,3-benzothiazol-2-ylsulfonyl)-3,3-dimethyl-2-triethylsilyloxybutyl]-2-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethoxymethoxy)butyl]-2,3-dihydropyran-6-one
CID 53474235
tert-butyl (4S)-4-(1,3-benzothiazol-2-ylsulfonylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 68716652

Frequently Asked Questions

What is the IUPAC name of [(E,2R,3S,4S,8S)-9-(1,3-benzothiazol-2-ylsulfonyl)-3-methoxy-4,6,8-trimethylnon-5-en-2-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(E,2R,3S,4S,8S)-9-(1,3-benzothiazol-2-ylsulfonyl)-3-methoxy-4,6,8-trimethylnon-5-en-2-yl]oxy-tert-butyl-dimethylsilane (CID 640706) is [(E,2R,3S,4S,8S)-9-(1,3-benzothiazol-2-ylsulfonyl)-3-methoxy-4,6,8-trimethylnon-5-en-2-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(E,2R,3S,4S,8S)-9-(1,3-benzothiazol-2-ylsulfonyl)-3-methoxy-4,6,8-trimethylnon-5-en-2-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(E,2R,3S,4S,8S)-9-(1,3-benzothiazol-2-ylsulfonyl)-3-methoxy-4,6,8-trimethylnon-5-en-2-yl]oxy-tert-butyl-dimethylsilane is CO[C@@H]([C@@H](C)/C=C(\C)C[C@H](C)CS(=O)(=O)c1nc2ccccc2s1)[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(E,2R,3S,4S,8S)-9-(1,3-benzothiazol-2-ylsulfonyl)-3-methoxy-4,6,8-trimethylnon-5-en-2-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is KJWAUKJZAYDFPM-SCCSGHHCSA-N. The full InChI is InChI=1S/C26H43NO4S2Si/c1-18(16-20(3)24(30-8)21(4)31-34(9,10)26(5,6)7)15-19(2)17-33(28,29)25-27-22-13-11-12-14-23(22)32-25/h11-14,16,19-21,24H,15,17H2,1-10H3/b18-16+/t19-,20-,21+,24-/m0/s1.
What are the key properties of [(E,2R,3S,4S,8S)-9-(1,3-benzothiazol-2-ylsulfonyl)-3-methoxy-4,6,8-trimethylnon-5-en-2-yl]oxy-tert-butyl-dimethylsilane?
[(E,2R,3S,4S,8S)-9-(1,3-benzothiazol-2-ylsulfonyl)-3-methoxy-4,6,8-trimethylnon-5-en-2-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 525.85 g/mol, XLogP of 7.10, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R,3S,4S,8S)-9-(1,3-benzothiazol-2-ylsulfonyl)-3-methoxy-4,6,8-trimethylnon-5-en-2-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 640706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).