(2S)-4-(benzenesulfonyl)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6S)-6-methoxy-2-[(E)-5-tri(propan-2-yl)silyloxypent-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-one

C59H92O9SSi3 — CID 102089647

IUPAC(2S)-4-(benzenesulfonyl)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6S)-6-methoxy-2-[(E)-5-tri(propan-2-yl)silyloxypent-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-one
SMILESCC[Si](CC)(CC)O[C@H]1C[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H]1C[C@H](C)C(=O)C(C[C@]1(OC)CC=C[C@H](/C=C/CCCO[Si](C(C)C)(C(C)C)C(C)C)O1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C59H92O9SSi3/c1-15-70(16-2,17-3)68-55-42-50(44-65-72(58(11,12)13,52-35-25-19-26-36-52)53-37-27-20-28-38-53)66-54(55)41-48(10)57(60)56(69(61,62)51-33-23-18-24-34-51)43-59(63-14)39-30-32-49(67-59)31-22-21-29-40-64-71(45(4)5,46(6)7)47(8)9/h18-20,22-28,30-38,45-50,54-56H,15-17,21,29,39-44H2,1-14H3/b31-22+/t48-,49-,50+,54-,55-,56?,59-/m0/s1
InChIKeyLJTCWZLGTKOWPM-WTUVKKNISA-N
MW1061.70 g/mol
LogP13.16
Rot. Bonds28

About (2S)-4-(benzenesulfonyl)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6S)-6-methoxy-2-[(E)-5-tri(propan-2-yl)silyloxypent-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-one

(2S)-4-(benzenesulfonyl)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6S)-6-methoxy-2-[(E)-5-tri(propan-2-yl)silyloxypent-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-one (PubChem CID 102089647) has the molecular formula C59H92O9SSi3 and a molecular weight of 1061.70 g/mol. Its IUPAC name is (2S)-4-(benzenesulfonyl)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6S)-6-methoxy-2-[(E)-5-tri(propan-2-yl)silyloxypent-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-one.

Molecular Properties

Compound Name(2S)-4-(benzenesulfonyl)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6S)-6-methoxy-2-[(E)-5-tri(propan-2-yl)silyloxypent-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-one
PubChem CID102089647
Molecular FormulaC59H92O9SSi3
Molecular Weight1061.70 g/mol
Exact Mass1060.58
IUPAC Name(2S)-4-(benzenesulfonyl)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6S)-6-methoxy-2-[(E)-5-tri(propan-2-yl)silyloxypent-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-one
SMILESCC[Si](CC)(CC)O[C@H]1C[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H]1C[C@H](C)C(=O)C(C[C@]1(OC)CC=C[C@H](/C=C/CCCO[Si](C(C)C)(C(C)C)C(C)C)O1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C59H92O9SSi3/c1-15-70(16-2,17-3)68-55-42-50(44-65-72(58(11,12)13,52-35-25-19-26-36-52)53-37-27-20-28-38-53)66-54(55)41-48(10)57(60)56(69(61,62)51-33-23-18-24-34-51)43-59(63-14)39-30-32-49(67-59)31-22-21-29-40-64-71(45(4)5,46(6)7)47(8)9/h18-20,22-28,30-38,45-50,54-56H,15-17,21,29,39-44H2,1-14H3/b31-22+/t48-,49-,50+,54-,55-,56?,59-/m0/s1
InChIKeyLJTCWZLGTKOWPM-WTUVKKNISA-N
XLogP13.16
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001061.70
LogP ≤ 513.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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
(4S,6S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-4-methyl-6-phenylmethoxy-7-triethylsilyloxyheptan-3-one
CID 11182199
(2S,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-one
CID 11216806
(4R,6R,7R)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-4-methyl-6,9-bis(phenylmethoxy)-7-triethylsilyloxynonan-3-one
CID 11378213
(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]-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
tert-butyl (E)-5-[(2S,6S)-6-[(4S)-2-(benzenesulfonyl)-5-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-4-methyl-3-oxopentyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoate
CID 134940222
(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)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-7-(4-methylphenyl)sulfinylnonane-3,6-dione
CID 135073931
(4S,5E,6S,7R)-1-(benzenesulfonyl)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2,2-dimethyl-7-(phenylmethoxymethoxy)-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-3-one
CID 139249786
methyl 2-[(2R,3S,4S,5R,6R)-6-[(4R,5S)-5-[(2S,3S)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypentyl]-2-oxo-1,3-dioxolan-4-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3,5-dimethyloxan-2-yl]acetate
CID 168302248
(3S,6R,7S,14S,15S,16S,17R,18S,19S,20E,25S,31S,33R)-8-(benzenesulfonyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-22-hydroxy-6-methoxy-33-methyl-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-9-one
CID 57822690

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(benzenesulfonyl)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6S)-6-methoxy-2-[(E)-5-tri(propan-2-yl)silyloxypent-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-one?
The IUPAC name of (2S)-4-(benzenesulfonyl)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6S)-6-methoxy-2-[(E)-5-tri(propan-2-yl)silyloxypent-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-one (CID 102089647) is (2S)-4-(benzenesulfonyl)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6S)-6-methoxy-2-[(E)-5-tri(propan-2-yl)silyloxypent-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-one.
What is the SMILES notation for (2S)-4-(benzenesulfonyl)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6S)-6-methoxy-2-[(E)-5-tri(propan-2-yl)silyloxypent-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-one?
The canonical SMILES for (2S)-4-(benzenesulfonyl)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6S)-6-methoxy-2-[(E)-5-tri(propan-2-yl)silyloxypent-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-one is CC[Si](CC)(CC)O[C@H]1C[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H]1C[C@H](C)C(=O)C(C[C@]1(OC)CC=C[C@H](/C=C/CCCO[Si](C(C)C)(C(C)C)C(C)C)O1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-4-(benzenesulfonyl)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6S)-6-methoxy-2-[(E)-5-tri(propan-2-yl)silyloxypent-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-one?
The InChIKey is LJTCWZLGTKOWPM-WTUVKKNISA-N. The full InChI is InChI=1S/C59H92O9SSi3/c1-15-70(16-2,17-3)68-55-42-50(44-65-72(58(11,12)13,52-35-25-19-26-36-52)53-37-27-20-28-38-53)66-54(55)41-48(10)57(60)56(69(61,62)51-33-23-18-24-34-51)43-59(63-14)39-30-32-49(67-59)31-22-21-29-40-64-71(45(4)5,46(6)7)47(8)9/h18-20,22-28,30-38,45-50,54-56H,15-17,21,29,39-44H2,1-14H3/b31-22+/t48-,49-,50+,54-,55-,56?,59-/m0/s1.
What are the key properties of (2S)-4-(benzenesulfonyl)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6S)-6-methoxy-2-[(E)-5-tri(propan-2-yl)silyloxypent-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-one?
(2S)-4-(benzenesulfonyl)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6S)-6-methoxy-2-[(E)-5-tri(propan-2-yl)silyloxypent-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-one has a molecular weight of 1061.70 g/mol, XLogP of 13.16, 28 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(benzenesulfonyl)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6S)-6-methoxy-2-[(E)-5-tri(propan-2-yl)silyloxypent-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-one is sourced from PubChem (CID 102089647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).