[(5S,8S,9R,10E)-6-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-12-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3,3-dimethoxy-5,9,10-trimethyltrideca-10,12-dienoxy]-tri(propan-2-yl)silane

C47H86O10SSi2 — CID 44521786

IUPAC[(5S,8S,9R,10E)-6-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-12-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3,3-dimethoxy-5,9,10-trimethyltrideca-10,12-dienoxy]-tri(propan-2-yl)silane
SMILESC=C(/C=C(\C)[C@@H](C)[C@H](CC([C@@H](C)CC(CCO[Si](C(C)C)(C(C)C)C(C)C)(OC)OC)S(=O)(=O)c1ccccc1)O[Si](C)(C)C(C)(C)C)[C@@H]1CO[C@@](C)(OC)[C@](C)(OC)O1
InChIInChI=1S/C47H86O10SSi2/c1-33(2)60(34(3)4,35(5)6)55-28-27-47(52-18,53-19)31-38(9)43(58(48,49)40-25-23-22-24-26-40)30-41(57-59(20,21)44(11,12)13)39(10)36(7)29-37(8)42-32-54-45(14,50-16)46(15,51-17)56-42/h22-26,29,33-35,38-39,41-43H,8,27-28,30-32H2,1-7,9-21H3/b36-29+/t38-,39+,41-,42-,43?,45+,46+/m0/s1
InChIKeyJFNKFJBHQZMNKT-JOKKGHNASA-N
MW899.43 g/mol
LogP11.49
Rot. Bonds24

About [(5S,8S,9R,10E)-6-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-12-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3,3-dimethoxy-5,9,10-trimethyltrideca-10,12-dienoxy]-tri(propan-2-yl)silane

[(5S,8S,9R,10E)-6-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-12-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3,3-dimethoxy-5,9,10-trimethyltrideca-10,12-dienoxy]-tri(propan-2-yl)silane (PubChem CID 44521786) has the molecular formula C47H86O10SSi2 and a molecular weight of 899.43 g/mol. Its IUPAC name is [(5S,8S,9R,10E)-6-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-12-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3,3-dimethoxy-5,9,10-trimethyltrideca-10,12-dienoxy]-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(5S,8S,9R,10E)-6-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-12-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3,3-dimethoxy-5,9,10-trimethyltrideca-10,12-dienoxy]-tri(propan-2-yl)silane
PubChem CID44521786
Molecular FormulaC47H86O10SSi2
Molecular Weight899.43 g/mol
Exact Mass898.55
IUPAC Name[(5S,8S,9R,10E)-6-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-12-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3,3-dimethoxy-5,9,10-trimethyltrideca-10,12-dienoxy]-tri(propan-2-yl)silane
SMILESC=C(/C=C(\C)[C@@H](C)[C@H](CC([C@@H](C)CC(CCO[Si](C(C)C)(C(C)C)C(C)C)(OC)OC)S(=O)(=O)c1ccccc1)O[Si](C)(C)C(C)(C)C)[C@@H]1CO[C@@](C)(OC)[C@](C)(OC)O1
InChIInChI=1S/C47H86O10SSi2/c1-33(2)60(34(3)4,35(5)6)55-28-27-47(52-18,53-19)31-38(9)43(58(48,49)40-25-23-22-24-26-40)30-41(57-59(20,21)44(11,12)13)39(10)36(7)29-37(8)42-32-54-45(14,50-16)46(15,51-17)56-42/h22-26,29,33-35,38-39,41-43H,8,27-28,30-32H2,1-7,9-21H3/b36-29+/t38-,39+,41-,42-,43?,45+,46+/m0/s1
InChIKeyJFNKFJBHQZMNKT-JOKKGHNASA-N
XLogP11.49
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.43
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane
CID 58991065
3-((2S,5S)-5-(2-((2S,4R,6R)-6-(((2S,3S,4R,5R)-5-((S)-2,3-bis((tert-butyldimethylsilyl)oxy)propyl)-4-methoxy-3-((phenylsulfonyl)methyl)tetrahydrofuran-2-yl)methyl)-4-methyl-5-methylenetetrahydro-2H-pyran-2-yl)ethyl)-4-methylenetetrahydrofuran-2-yl)propan-1-ol
CID 71573317
3-((2S,5S)-5-(2-((2S,4R,6R)-6-(((2S,3S,4R,5R)-5-((S)-2,3-bis((tert-butyldimethylsilyl)oxy)propyl)-4-methoxy-3-((phenylsulfonyl)methyl) tetrahydrofuran-2-yl)methyl)-4-methyl-5-methylenetetrahydro-2H-pyran-2-yl)ethyl)-4-methylenetetrahydrofuran-2-yl)propyl pivalate
CID 131749900
[(Z)-1-(benzenesulfonyl)-2-[(2R,3S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxan-2-yl]ethenyl]-triethylsilane
CID 11092607
[(3S)-3-[(4S,5R,6R)-6-[(2R)-1-(benzenesulfonyl)propan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxyprop-1-ynyl]-tert-butyl-dimethylsilane
CID 11103057
[(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
[(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
trimethyl(2-((((3E,7E,10R,11S,12R)-4,8,11,12-tetramethyl-15-methylene-10-(phenylsulfonyl)bicyclo[9.3.1]pentadeca-1(14),3,7-trien-2-yl)oxy)methoxy)ethyl)silane
CID 133083315
(9E,13E)-8-((4R,5S)-4,5-dimethyl-6-methylene-5-((phenylsulfonyl)methyl)cyclohex-1-en-1-yl)-2,2,10,14,17,17,18,18-octamethyl-5,7,16-trioxa-2,17-disilanonadeca-9,13-diene
CID 133083318
(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
[(E,8R)-4-(benzenesulfonyl)-1-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-tri(propan-2-yl)silyloxynon-1-en-3-yl] acetate
CID 134887132

Frequently Asked Questions

What is the IUPAC name of [(5S,8S,9R,10E)-6-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-12-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3,3-dimethoxy-5,9,10-trimethyltrideca-10,12-dienoxy]-tri(propan-2-yl)silane?
The IUPAC name of [(5S,8S,9R,10E)-6-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-12-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3,3-dimethoxy-5,9,10-trimethyltrideca-10,12-dienoxy]-tri(propan-2-yl)silane (CID 44521786) is [(5S,8S,9R,10E)-6-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-12-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3,3-dimethoxy-5,9,10-trimethyltrideca-10,12-dienoxy]-tri(propan-2-yl)silane.
What is the SMILES notation for [(5S,8S,9R,10E)-6-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-12-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3,3-dimethoxy-5,9,10-trimethyltrideca-10,12-dienoxy]-tri(propan-2-yl)silane?
The canonical SMILES for [(5S,8S,9R,10E)-6-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-12-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3,3-dimethoxy-5,9,10-trimethyltrideca-10,12-dienoxy]-tri(propan-2-yl)silane is C=C(/C=C(\C)[C@@H](C)[C@H](CC([C@@H](C)CC(CCO[Si](C(C)C)(C(C)C)C(C)C)(OC)OC)S(=O)(=O)c1ccccc1)O[Si](C)(C)C(C)(C)C)[C@@H]1CO[C@@](C)(OC)[C@](C)(OC)O1.
What is the InChIKey of [(5S,8S,9R,10E)-6-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-12-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3,3-dimethoxy-5,9,10-trimethyltrideca-10,12-dienoxy]-tri(propan-2-yl)silane?
The InChIKey is JFNKFJBHQZMNKT-JOKKGHNASA-N. The full InChI is InChI=1S/C47H86O10SSi2/c1-33(2)60(34(3)4,35(5)6)55-28-27-47(52-18,53-19)31-38(9)43(58(48,49)40-25-23-22-24-26-40)30-41(57-59(20,21)44(11,12)13)39(10)36(7)29-37(8)42-32-54-45(14,50-16)46(15,51-17)56-42/h22-26,29,33-35,38-39,41-43H,8,27-28,30-32H2,1-7,9-21H3/b36-29+/t38-,39+,41-,42-,43?,45+,46+/m0/s1.
What are the key properties of [(5S,8S,9R,10E)-6-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-12-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3,3-dimethoxy-5,9,10-trimethyltrideca-10,12-dienoxy]-tri(propan-2-yl)silane?
[(5S,8S,9R,10E)-6-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-12-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3,3-dimethoxy-5,9,10-trimethyltrideca-10,12-dienoxy]-tri(propan-2-yl)silane has a molecular weight of 899.43 g/mol, XLogP of 11.49, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,8S,9R,10E)-6-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-12-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3,3-dimethoxy-5,9,10-trimethyltrideca-10,12-dienoxy]-tri(propan-2-yl)silane is sourced from PubChem (CID 44521786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).