(2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-ol

C41H56O8SSi — CID 139249869

IUPAC(2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-ol
SMILESCO[C@@]1(C(C)(C)CS(=O)(=O)c2ccccc2)O[C@H](C[C@H]2OC(C)(C)O[C@@H]2C)C/C(=C\CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1O
InChIInChI=1S/C41H56O8SSi/c1-30-36(49-40(7,8)47-30)28-32-27-31(37(42)41(45-9,48-32)39(5,6)29-50(43,44)33-19-13-10-14-20-33)25-26-46-51(38(2,3)4,34-21-15-11-16-22-34)35-23-17-12-18-24-35/h10-25,30,32,36-37,42H,26-29H2,1-9H3/b31-25+/t30-,32+,36-,37+,41-/m1/s1
InChIKeyQWFYDFIZGQKBBS-LYINODRSSA-N
MW737.04 g/mol
LogP6.41
Rot. Bonds12

About (2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-ol

(2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-ol (PubChem CID 139249869) has the molecular formula C41H56O8SSi and a molecular weight of 737.04 g/mol. Its IUPAC name is (2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-ol.

Molecular Properties

Compound Name(2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-ol
PubChem CID139249869
Molecular FormulaC41H56O8SSi
Molecular Weight737.04 g/mol
Exact Mass736.35
IUPAC Name(2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-ol
SMILESCO[C@@]1(C(C)(C)CS(=O)(=O)c2ccccc2)O[C@H](C[C@H]2OC(C)(C)O[C@@H]2C)C/C(=C\CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1O
InChIInChI=1S/C41H56O8SSi/c1-30-36(49-40(7,8)47-30)28-32-27-31(37(42)41(45-9,48-32)39(5,6)29-50(43,44)33-19-13-10-14-20-33)25-26-46-51(38(2,3)4,34-21-15-11-16-22-34)35-23-17-12-18-24-35/h10-25,30,32,36-37,42H,26-29H2,1-9H3/b31-25+/t30-,32+,36-,37+,41-/m1/s1
InChIKeyQWFYDFIZGQKBBS-LYINODRSSA-N
XLogP6.41
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.04
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-ol with MolForge

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Related Compounds

[(2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-yl]oxy-triethylsilane
CID 11158739
(2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxyoxan-3-ol
CID 11309057
(2S,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-ol
CID 11408460
[(2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxyoxan-3-yl]oxy-triethylsilane
CID 11446056
(2S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-one
CID 11479659
[(2E)-2-[(2S,3S,5S,6R)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-methoxy-3,5-bis(triethylsilyloxy)-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]ethoxy]-triethylsilane
CID 11491406
(2S,3S,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-methoxyoxan-3-ol
CID 11787051
[(2E)-2-[(2S,3S,5S,6R)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]ethoxy]-tert-butyl-diphenylsilane
CID 101726142
(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methoxyoxolan-2-yl]propane-1,2-diol
CID 132528217
(2R,4R)-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-3-methylidenenonan-2-ol
CID 134845592
(3R)-1-[(2S,3R,4R,4aR,5'R,6R,8aR)-5'-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-3-phenylmethoxyspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,2'-oxolane]-2-yl]-2-(benzenesulfonyl)-3-[(3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butan-1-ol
CID 134982161
(2S)-4-(benzenesulfonyl)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6S)-6-methoxy-2-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-ol
CID 134982162

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-ol?
The IUPAC name of (2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-ol (CID 139249869) is (2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-ol.
What is the SMILES notation for (2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-ol?
The canonical SMILES for (2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-ol is CO[C@@]1(C(C)(C)CS(=O)(=O)c2ccccc2)O[C@H](C[C@H]2OC(C)(C)O[C@@H]2C)C/C(=C\CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1O.
What is the InChIKey of (2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-ol?
The InChIKey is QWFYDFIZGQKBBS-LYINODRSSA-N. The full InChI is InChI=1S/C41H56O8SSi/c1-30-36(49-40(7,8)47-30)28-32-27-31(37(42)41(45-9,48-32)39(5,6)29-50(43,44)33-19-13-10-14-20-33)25-26-46-51(38(2,3)4,34-21-15-11-16-22-34)35-23-17-12-18-24-35/h10-25,30,32,36-37,42H,26-29H2,1-9H3/b31-25+/t30-,32+,36-,37+,41-/m1/s1.
What are the key properties of (2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-ol?
(2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-ol has a molecular weight of 737.04 g/mol, XLogP of 6.41, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-ol is sourced from PubChem (CID 139249869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).