2-(benzenesulfonyl)-3-[(2S,3S,4E,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-3-triethylsilyloxyoxan-2-yl]-1-[(2R,4Z,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-(triethylsilyloxymethyl)oxan-2-yl]-3-methylbutan-1-ol

C87H140O12SSi6 — CID 134982163

IUPAC2-(benzenesulfonyl)-3-[(2S,3S,4E,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-3-triethylsilyloxyoxan-2-yl]-1-[(2R,4Z,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-(triethylsilyloxymethyl)oxan-2-yl]-3-methylbutan-1-ol
SMILESCC[Si](CC)(CC)OC[C@@H]1C/C(=C/CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](C(O)C(C(C)(C)[C@]2(OC)O[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)C/C(=C\CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]2O[Si](CC)(CC)CC)S(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C87H140O12SSi6/c1-27-103(28-2,29-3)94-66-71-62-68(58-60-92-105(84(14,15)16,73-50-40-34-41-51-73)74-52-42-35-43-53-74)63-78(95-71)79(88)81(100(89,90)72-48-38-33-39-49-72)86(20,21)87(91-22)80(99-104(30-4,31-5)32-6)69(59-61-93-106(85(17,18)19,75-54-44-36-45-55-75)76-56-46-37-47-57-76)64-70(96-87)65-77(98-102(25,26)83(11,12)13)67(7)97-101(23,24)82(8,9)10/h33-59,67,70-71,77-81,88H,27-32,60-66H2,1-26H3/b68-58-,69-59+/t67-,70+,71+,77-,78-,79?,80+,81?,87-/m1/s1
InChIKeyBOFFWSWNDROJQZ-ANNXFQFFSA-N
MW1578.65 g/mol
LogP19.50
Rot. Bonds35

About 2-(benzenesulfonyl)-3-[(2S,3S,4E,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-3-triethylsilyloxyoxan-2-yl]-1-[(2R,4Z,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-(triethylsilyloxymethyl)oxan-2-yl]-3-methylbutan-1-ol

2-(benzenesulfonyl)-3-[(2S,3S,4E,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-3-triethylsilyloxyoxan-2-yl]-1-[(2R,4Z,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-(triethylsilyloxymethyl)oxan-2-yl]-3-methylbutan-1-ol (PubChem CID 134982163) has the molecular formula C87H140O12SSi6 and a molecular weight of 1578.65 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-[(2S,3S,4E,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-3-triethylsilyloxyoxan-2-yl]-1-[(2R,4Z,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-(triethylsilyloxymethyl)oxan-2-yl]-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-[(2S,3S,4E,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-3-triethylsilyloxyoxan-2-yl]-1-[(2R,4Z,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-(triethylsilyloxymethyl)oxan-2-yl]-3-methylbutan-1-ol
PubChem CID134982163
Molecular FormulaC87H140O12SSi6
Molecular Weight1578.65 g/mol
Exact Mass1576.87
IUPAC Name2-(benzenesulfonyl)-3-[(2S,3S,4E,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-3-triethylsilyloxyoxan-2-yl]-1-[(2R,4Z,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-(triethylsilyloxymethyl)oxan-2-yl]-3-methylbutan-1-ol
SMILESCC[Si](CC)(CC)OC[C@@H]1C/C(=C/CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](C(O)C(C(C)(C)[C@]2(OC)O[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)C/C(=C\CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]2O[Si](CC)(CC)CC)S(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C87H140O12SSi6/c1-27-103(28-2,29-3)94-66-71-62-68(58-60-92-105(84(14,15)16,73-50-40-34-41-51-73)74-52-42-35-43-53-74)63-78(95-71)79(88)81(100(89,90)72-48-38-33-39-49-72)86(20,21)87(91-22)80(99-104(30-4,31-5)32-6)69(59-61-93-106(85(17,18)19,75-54-44-36-45-55-75)76-56-46-37-47-57-76)64-70(96-87)65-77(98-102(25,26)83(11,12)13)67(7)97-101(23,24)82(8,9)10/h33-59,67,70-71,77-81,88H,27-32,60-66H2,1-26H3/b68-58-,69-59+/t67-,70+,71+,77-,78-,79?,80+,81?,87-/m1/s1
InChIKeyBOFFWSWNDROJQZ-ANNXFQFFSA-N
XLogP19.50
TPSA137.44 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds35
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001578.65
LogP ≤ 519.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-(benzenesulfonyl)-3-[(2S,3S,4E,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-3-triethylsilyloxyoxan-2-yl]-1-[(2R,4Z,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-(triethylsilyloxymethyl)oxan-2-yl]-3-methylbutan-1-ol with MolForge

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Related Compounds

[(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy-tert-butyl-diphenylsilane
CID 10008618
[(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,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
[(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
[(E,4S)-6-(benzenesulfonyl)-7-[(2R,3R,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-5-methyloxan-2-yl]methyl]-5-methyloxan-2-yl]-1-phenylmethoxyhept-2-en-4-yl]oxy-tert-butyl-dimethylsilane
CID 134886865
tert-butyl-[(2Z)-2-[(2S,6R)-2-[[2-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylbutan-2-yl]-1,3-dithian-2-yl]methyl]-6-[tri(propan-2-yl)silyloxymethyl]oxan-4-ylidene]ethoxy]-diphenylsilane
CID 134936367
(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
(2S,3S,4R,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxyoxan-4-ol
CID 139249861

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-3-[(2S,3S,4E,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-3-triethylsilyloxyoxan-2-yl]-1-[(2R,4Z,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-(triethylsilyloxymethyl)oxan-2-yl]-3-methylbutan-1-ol?
The IUPAC name of 2-(benzenesulfonyl)-3-[(2S,3S,4E,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-3-triethylsilyloxyoxan-2-yl]-1-[(2R,4Z,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-(triethylsilyloxymethyl)oxan-2-yl]-3-methylbutan-1-ol (CID 134982163) is 2-(benzenesulfonyl)-3-[(2S,3S,4E,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-3-triethylsilyloxyoxan-2-yl]-1-[(2R,4Z,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-(triethylsilyloxymethyl)oxan-2-yl]-3-methylbutan-1-ol.
What is the SMILES notation for 2-(benzenesulfonyl)-3-[(2S,3S,4E,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-3-triethylsilyloxyoxan-2-yl]-1-[(2R,4Z,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-(triethylsilyloxymethyl)oxan-2-yl]-3-methylbutan-1-ol?
The canonical SMILES for 2-(benzenesulfonyl)-3-[(2S,3S,4E,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-3-triethylsilyloxyoxan-2-yl]-1-[(2R,4Z,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-(triethylsilyloxymethyl)oxan-2-yl]-3-methylbutan-1-ol is CC[Si](CC)(CC)OC[C@@H]1C/C(=C/CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](C(O)C(C(C)(C)[C@]2(OC)O[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)C/C(=C\CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]2O[Si](CC)(CC)CC)S(=O)(=O)c2ccccc2)O1.
What is the InChIKey of 2-(benzenesulfonyl)-3-[(2S,3S,4E,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-3-triethylsilyloxyoxan-2-yl]-1-[(2R,4Z,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-(triethylsilyloxymethyl)oxan-2-yl]-3-methylbutan-1-ol?
The InChIKey is BOFFWSWNDROJQZ-ANNXFQFFSA-N. The full InChI is InChI=1S/C87H140O12SSi6/c1-27-103(28-2,29-3)94-66-71-62-68(58-60-92-105(84(14,15)16,73-50-40-34-41-51-73)74-52-42-35-43-53-74)63-78(95-71)79(88)81(100(89,90)72-48-38-33-39-49-72)86(20,21)87(91-22)80(99-104(30-4,31-5)32-6)69(59-61-93-106(85(17,18)19,75-54-44-36-45-55-75)76-56-46-37-47-57-76)64-70(96-87)65-77(98-102(25,26)83(11,12)13)67(7)97-101(23,24)82(8,9)10/h33-59,67,70-71,77-81,88H,27-32,60-66H2,1-26H3/b68-58-,69-59+/t67-,70+,71+,77-,78-,79?,80+,81?,87-/m1/s1.
What are the key properties of 2-(benzenesulfonyl)-3-[(2S,3S,4E,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-3-triethylsilyloxyoxan-2-yl]-1-[(2R,4Z,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-(triethylsilyloxymethyl)oxan-2-yl]-3-methylbutan-1-ol?
2-(benzenesulfonyl)-3-[(2S,3S,4E,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-3-triethylsilyloxyoxan-2-yl]-1-[(2R,4Z,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-(triethylsilyloxymethyl)oxan-2-yl]-3-methylbutan-1-ol has a molecular weight of 1578.65 g/mol, XLogP of 19.50, 35 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3-[(2S,3S,4E,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-3-triethylsilyloxyoxan-2-yl]-1-[(2R,4Z,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-(triethylsilyloxymethyl)oxan-2-yl]-3-methylbutan-1-ol is sourced from PubChem (CID 134982163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).