(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

C40H71NO8S2Si3 — CID 53474235

IUPAC(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
SMILESCC[Si](CC)(CC)OC(CC1=CC(=O)O[C@H](C[C@@H](OCOCC[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)C1)C(C)(C)CS(=O)(=O)c1nc2ccccc2s1
InChIInChI=1S/C40H71NO8S2Si3/c1-15-54(16-2,17-3)49-36(40(8,9)28-51(43,44)38-41-33-20-18-19-21-35(33)50-38)25-31-24-32(47-37(42)26-31)27-34(46-29-45-22-23-52(10,11)12)30(4)48-53(13,14)39(5,6)7/h18-21,26,30,32,34,36H,15-17,22-25,27-29H2,1-14H3/t30-,32+,34-,36?/m1/s1
InChIKeyNDJKGZSOCNUMDZ-NOURIOIFSA-N
MW842.40 g/mol
LogP10.62
Rot. Bonds22

About (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

(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 (PubChem CID 53474235) has the molecular formula C40H71NO8S2Si3 and a molecular weight of 842.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID53474235
Molecular FormulaC40H71NO8S2Si3
Molecular Weight842.40 g/mol
Exact Mass841.39
IUPAC Name(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
SMILESCC[Si](CC)(CC)OC(CC1=CC(=O)O[C@H](C[C@@H](OCOCC[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)C1)C(C)(C)CS(=O)(=O)c1nc2ccccc2s1
InChIInChI=1S/C40H71NO8S2Si3/c1-15-54(16-2,17-3)49-36(40(8,9)28-51(43,44)38-41-33-20-18-19-21-35(33)50-38)25-31-24-32(47-37(42)26-31)27-34(46-29-45-22-23-52(10,11)12)30(4)48-53(13,14)39(5,6)7/h18-21,26,30,32,34,36H,15-17,22-25,27-29H2,1-14H3/t30-,32+,34-,36?/m1/s1
InChIKeyNDJKGZSOCNUMDZ-NOURIOIFSA-N
XLogP10.62
TPSA110.25 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.40
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

2-[[(2R,3R,5S,7E)-11-(1,3-benzothiazol-2-ylsulfanyl)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-10,10-dimethyl-9-triethylsilyloxy-7-[2-tri(propan-2-yl)silyloxyethylidene]undecan-3-yl]oxymethoxy]ethyl-trimethylsilane
CID 139249840
[(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
[(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
[(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
tert-butyl (4S)-4-(1,3-benzothiazol-2-ylsulfonylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 68716652
2-[[(E,2R,3R,5R)-7-bromo-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-9-[tert-butyl(diphenyl)silyl]oxynon-7-en-3-yl]oxymethoxy]ethyl-trimethylsilane
CID 101395991
[6-[(1S,3aR,4E,7aR)-4-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylidene]-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane
CID 102130877
2-(cyclopropylmethylsulfonyl)-1,3-benzothiazole
CID 18697962
[(2S)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropoxy]-tert-butyl-diphenylsilane
CID 11827319
2-[(5-methylpyrimidin-2-yl)methylsulfonyl]-1,3-benzothiazole
CID 165097232
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylsulfonyl]-1,3-benzothiazole
CID 11313020

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[Si](CC)(CC)OC(CC1=CC(=O)O[C@H](C[C@@H](OCOCC[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)C1)C(C)(C)CS(=O)(=O)c1nc2ccccc2s1.
What is the InChIKey of (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?
The InChIKey is NDJKGZSOCNUMDZ-NOURIOIFSA-N. The full InChI is InChI=1S/C40H71NO8S2Si3/c1-15-54(16-2,17-3)49-36(40(8,9)28-51(43,44)38-41-33-20-18-19-21-35(33)50-38)25-31-24-32(47-37(42)26-31)27-34(46-29-45-22-23-52(10,11)12)30(4)48-53(13,14)39(5,6)7/h18-21,26,30,32,34,36H,15-17,22-25,27-29H2,1-14H3/t30-,32+,34-,36?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 842.40 g/mol, XLogP of 10.62, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 53474235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).