(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

C60H90O10SSi3 — CID 139249786

IUPAC(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
SMILESC[C@H]1OC(C)(C)O[C@@H]1C[C@@H](OCOCc1ccccc1)C(O[Si](C)(C)C(C)(C)C)/C(=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)C(C)(C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C60H90O10SSi3/c1-45-51(68-60(13,14)67-45)41-52(65-44-64-42-46-31-23-19-24-32-46)53(69-72(15,16)56(2,3)4)50(39-40-66-74(58(8,9)10,48-35-27-21-28-36-48)49-37-29-22-30-38-49)54(70-73(17,18)57(5,6)7)55(61)59(11,12)43-71(62,63)47-33-25-20-26-34-47/h19-39,45,51-54H,40-44H2,1-18H3/b50-39+/t45-,51-,52-,53?,54+/m1/s1
InChIKeyVBFZDZHRTRCZGM-TZIITNMNSA-N
MW1087.69 g/mol
LogP12.83
Rot. Bonds24

About (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

(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 (PubChem CID 139249786) has the molecular formula C60H90O10SSi3 and a molecular weight of 1087.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139249786
Molecular FormulaC60H90O10SSi3
Molecular Weight1087.69 g/mol
Exact Mass1086.56
IUPAC Name(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
SMILESC[C@H]1OC(C)(C)O[C@@H]1C[C@@H](OCOCc1ccccc1)C(O[Si](C)(C)C(C)(C)C)/C(=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)C(C)(C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C60H90O10SSi3/c1-45-51(68-60(13,14)67-45)41-52(65-44-64-42-46-31-23-19-24-32-46)53(69-72(15,16)56(2,3)4)50(39-40-66-74(58(8,9)10,48-35-27-21-28-36-48)49-37-29-22-30-38-49)54(70-73(17,18)57(5,6)7)55(61)59(11,12)43-71(62,63)47-33-25-20-26-34-47/h19-39,45,51-54H,40-44H2,1-18H3/b50-39+/t45-,51-,52-,53?,54+/m1/s1
InChIKeyVBFZDZHRTRCZGM-TZIITNMNSA-N
XLogP12.83
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001087.69
LogP ≤ 512.83
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(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
(E,3S,7S,8S)-2-(benzenesulfonyl)-1-[(2S,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyloxan-2-yl]-3,5-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)non-5-en-1-one
CID 14262211
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)-3-[(3S,6R,7S,10Z,14S,15S,18S,20E,25S)-8-(benzenesulfonyl)-15,16,17,19-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-34-[(2-methoxyacetyl)oxymethyl]-33-methyl-27-methylidene-9,22-dioxo-4,35,36,37-tetraoxapentacyclo[29.3.1.114,18.125,28.03,7]heptatriaconta-10,20,33-trien-5-yl]-2-benzoyloxypropyl] benzoate
CID 173805774
[3-[(2R,3R)-4-[(Z)-1-(benzenesulfonyl)-2-oxo-6-[(2S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]oxan-2-yl]hex-3-enyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate
CID 173936048
(1R,12R)-7-(benzenesulfonyl)-13-[tert-butyl(diphenyl)silyl]oxy-12-(methoxymethoxy)-1-[(2S,5S)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-1-(phenylmethoxymethoxy)tridecan-6-one
CID 10653757
(5R)-4-(benzenesulfonyl)-5-[(4S,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 10886104
(2R,5R,6S)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7,7-dimethyl-2-(phenylmethoxymethoxy)-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-4-one
CID 10930488
(1R,12R)-7-(benzenesulfonyl)-13-[tert-butyl(diphenyl)silyl]oxy-12-(methoxymethoxy)-1-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-1-(phenylmethoxymethoxy)tridecan-6-one
CID 10964213

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1OC(C)(C)O[C@@H]1C[C@@H](OCOCc1ccccc1)C(O[Si](C)(C)C(C)(C)C)/C(=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)C(C)(C)CS(=O)(=O)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is VBFZDZHRTRCZGM-TZIITNMNSA-N. The full InChI is InChI=1S/C60H90O10SSi3/c1-45-51(68-60(13,14)67-45)41-52(65-44-64-42-46-31-23-19-24-32-46)53(69-72(15,16)56(2,3)4)50(39-40-66-74(58(8,9)10,48-35-27-21-28-36-48)49-37-29-22-30-38-49)54(70-73(17,18)57(5,6)7)55(61)59(11,12)43-71(62,63)47-33-25-20-26-34-47/h19-39,45,51-54H,40-44H2,1-18H3/b50-39+/t45-,51-,52-,53?,54+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 1087.69 g/mol, XLogP of 12.83, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139249786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).