[(1R,2S,4Z,6S,7R,8S,9Z)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[(2S,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethylsulfanyl-3,5-dimethyloxan-2-yl]-1-[(1R)-1-[(2R,4S,5S)-2-[(4-methoxyphenyl)methoxy]-5-methyl-1,3-dioxan-4-yl]ethyl]-2,4,6,8-tetramethyldodeca-4,9-dienoxy]-tert-butyl-dimethylsilane

C64H122O9SSi4 — CID 102010681

IUPAC[(1R,2S,4Z,6S,7R,8S,9Z)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[(2S,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethylsulfanyl-3,5-dimethyloxan-2-yl]-1-[(1R)-1-[(2R,4S,5S)-2-[(4-methoxyphenyl)methoxy]-5-methyl-1,3-dioxan-4-yl]ethyl]-2,4,6,8-tetramethyldodeca-4,9-dienoxy]-tert-butyl-dimethylsilane
SMILESCCS[C@H]1O[C@@H](CC(/C=C\[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(/C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]2O[C@@H](OCc3ccc(OC)cc3)OC[C@@H]2C)O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C64H122O9SSi4/c1-31-74-59-50(9)58(73-78(29,30)64(19,20)21)48(7)54(68-59)40-53(70-75(23,24)61(10,11)12)35-32-44(3)55(71-76(25,26)62(13,14)15)45(4)38-43(2)39-46(5)57(72-77(27,28)63(16,17)18)49(8)56-47(6)41-66-60(69-56)67-42-51-33-36-52(65-22)37-34-51/h32-38,44-50,53-60H,31,39-42H2,1-30H3/b35-32-,43-38-/t44-,45-,46-,47-,48-,49+,50+,53?,54-,55+,56-,57+,58-,59+,60+/m0/s1
InChIKeySBTYEOMAJUUHEB-YXHFVSRSSA-N
MW1180.08 g/mol
LogP18.69
Rot. Bonds26

About [(1R,2S,4Z,6S,7R,8S,9Z)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[(2S,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethylsulfanyl-3,5-dimethyloxan-2-yl]-1-[(1R)-1-[(2R,4S,5S)-2-[(4-methoxyphenyl)methoxy]-5-methyl-1,3-dioxan-4-yl]ethyl]-2,4,6,8-tetramethyldodeca-4,9-dienoxy]-tert-butyl-dimethylsilane

[(1R,2S,4Z,6S,7R,8S,9Z)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[(2S,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethylsulfanyl-3,5-dimethyloxan-2-yl]-1-[(1R)-1-[(2R,4S,5S)-2-[(4-methoxyphenyl)methoxy]-5-methyl-1,3-dioxan-4-yl]ethyl]-2,4,6,8-tetramethyldodeca-4,9-dienoxy]-tert-butyl-dimethylsilane (PubChem CID 102010681) has the molecular formula C64H122O9SSi4 and a molecular weight of 1180.08 g/mol. Its IUPAC name is [(1R,2S,4Z,6S,7R,8S,9Z)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[(2S,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethylsulfanyl-3,5-dimethyloxan-2-yl]-1-[(1R)-1-[(2R,4S,5S)-2-[(4-methoxyphenyl)methoxy]-5-methyl-1,3-dioxan-4-yl]ethyl]-2,4,6,8-tetramethyldodeca-4,9-dienoxy]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1R,2S,4Z,6S,7R,8S,9Z)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[(2S,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethylsulfanyl-3,5-dimethyloxan-2-yl]-1-[(1R)-1-[(2R,4S,5S)-2-[(4-methoxyphenyl)methoxy]-5-methyl-1,3-dioxan-4-yl]ethyl]-2,4,6,8-tetramethyldodeca-4,9-dienoxy]-tert-butyl-dimethylsilane
PubChem CID102010681
Molecular FormulaC64H122O9SSi4
Molecular Weight1180.08 g/mol
Exact Mass1178.79
IUPAC Name[(1R,2S,4Z,6S,7R,8S,9Z)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[(2S,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethylsulfanyl-3,5-dimethyloxan-2-yl]-1-[(1R)-1-[(2R,4S,5S)-2-[(4-methoxyphenyl)methoxy]-5-methyl-1,3-dioxan-4-yl]ethyl]-2,4,6,8-tetramethyldodeca-4,9-dienoxy]-tert-butyl-dimethylsilane
SMILESCCS[C@H]1O[C@@H](CC(/C=C\[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(/C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]2O[C@@H](OCc3ccc(OC)cc3)OC[C@@H]2C)O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C64H122O9SSi4/c1-31-74-59-50(9)58(73-78(29,30)64(19,20)21)48(7)54(68-59)40-53(70-75(23,24)61(10,11)12)35-32-44(3)55(71-76(25,26)62(13,14)15)45(4)38-43(2)39-46(5)57(72-77(27,28)63(16,17)18)49(8)56-47(6)41-66-60(69-56)67-42-51-33-36-52(65-22)37-34-51/h32-38,44-50,53-60H,31,39-42H2,1-30H3/b35-32-,43-38-/t44-,45-,46-,47-,48-,49+,50+,53?,54-,55+,56-,57+,58-,59+,60+/m0/s1
InChIKeySBTYEOMAJUUHEB-YXHFVSRSSA-N
XLogP18.69
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001180.08
LogP ≤ 518.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1R,2S,4Z,6S,7R,8S,9Z)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[(2S,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethylsulfanyl-3,5-dimethyloxan-2-yl]-1-[(1R)-1-[(2R,4S,5S)-2-[(4-methoxyphenyl)methoxy]-5-methyl-1,3-dioxan-4-yl]ethyl]-2,4,6,8-tetramethyldodeca-4,9-dienoxy]-tert-butyl-dimethylsilane with MolForge

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Related Compounds

[(2R,3R,4S,6Z,8S,9S,10S,11Z,13S)-14-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-9,13-bis(methoxymethoxy)-2-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,6,8,10-tetramethyltetradeca-6,11-dien-3-yl]oxy-tert-butyl-dimethylsilane
CID 146028414
tert-butyl-[(Z,2S,3S,4R,8R,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-11-iodo-2-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,6,8,10-tetramethylundec-6-en-3-yl]oxy-dimethylsilane
CID 11147170
[(Z,2S,3S,4R,8R,9S,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-10-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2,4,6,8-tetramethylundec-5-enyl]-triphenylphosphanium iodide
CID 10909289
(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(2S,5S,6S,7S,11S,12R,13R,14S,15S)-2,6,12-tris[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]oxan-2-one
CID 90982190
[(3Z,5S,6S,7R,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-19-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate
CID 59891843
(2S,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trien-1-ol
CID 11018005
(2S,3R,4S,8S,9R,10R,11S,12S)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trien-1-ol
CID 90829144
(3S,6S,8S,9R,10S,13S,15S,16R)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]-2-[(5S)-2-[(4-methoxyphenyl)methyl]-5-methyl-1,3-dioxan-4-yl]-6,8,10,16-tetramethyl-19-trityloxynonadeca-11,17-dien-3-ol
CID 87286808
6-[(1Z,3S,4S,5S,6Z,9S,10R,11R,12S,13S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one
CID 23583969
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]propanal;(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3Z,5S,6S,7S,8Z)-2-[tert-butyl(dimethyl)silyl]oxy-9-iodo-6-(methoxymethoxy)-5,7-dimethyldeca-3,8-dienyl]-3,5-dimethyloxan-2-one;iodo-[(Z,2R,3R,4S)-6-iodo-3-(methoxymethoxy)-2,4-dimethylhept-5-enyl]-triphenyl-λ5-phosphane
CID 157452847
(6S,8S,9R,10S,13S,15S,16R)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]-2-[(5S)-2-[(4-methoxyphenyl)methyl]-5-methyl-1,3-dioxan-4-yl]-6,8,10,16-tetramethyl-19-trityloxynonadeca-11,17-dien-3-one
CID 87286877
ethyl (2E,4R,5S,6R,7R,8S,10E)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyldodeca-2,10-dienoate
CID 101257963

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4Z,6S,7R,8S,9Z)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[(2S,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethylsulfanyl-3,5-dimethyloxan-2-yl]-1-[(1R)-1-[(2R,4S,5S)-2-[(4-methoxyphenyl)methoxy]-5-methyl-1,3-dioxan-4-yl]ethyl]-2,4,6,8-tetramethyldodeca-4,9-dienoxy]-tert-butyl-dimethylsilane?
The IUPAC name of [(1R,2S,4Z,6S,7R,8S,9Z)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[(2S,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethylsulfanyl-3,5-dimethyloxan-2-yl]-1-[(1R)-1-[(2R,4S,5S)-2-[(4-methoxyphenyl)methoxy]-5-methyl-1,3-dioxan-4-yl]ethyl]-2,4,6,8-tetramethyldodeca-4,9-dienoxy]-tert-butyl-dimethylsilane (CID 102010681) is [(1R,2S,4Z,6S,7R,8S,9Z)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[(2S,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethylsulfanyl-3,5-dimethyloxan-2-yl]-1-[(1R)-1-[(2R,4S,5S)-2-[(4-methoxyphenyl)methoxy]-5-methyl-1,3-dioxan-4-yl]ethyl]-2,4,6,8-tetramethyldodeca-4,9-dienoxy]-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1R,2S,4Z,6S,7R,8S,9Z)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[(2S,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethylsulfanyl-3,5-dimethyloxan-2-yl]-1-[(1R)-1-[(2R,4S,5S)-2-[(4-methoxyphenyl)methoxy]-5-methyl-1,3-dioxan-4-yl]ethyl]-2,4,6,8-tetramethyldodeca-4,9-dienoxy]-tert-butyl-dimethylsilane?
The canonical SMILES for [(1R,2S,4Z,6S,7R,8S,9Z)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[(2S,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethylsulfanyl-3,5-dimethyloxan-2-yl]-1-[(1R)-1-[(2R,4S,5S)-2-[(4-methoxyphenyl)methoxy]-5-methyl-1,3-dioxan-4-yl]ethyl]-2,4,6,8-tetramethyldodeca-4,9-dienoxy]-tert-butyl-dimethylsilane is CCS[C@H]1O[C@@H](CC(/C=C\[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(/C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]2O[C@@H](OCc3ccc(OC)cc3)OC[C@@H]2C)O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C.
What is the InChIKey of [(1R,2S,4Z,6S,7R,8S,9Z)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[(2S,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethylsulfanyl-3,5-dimethyloxan-2-yl]-1-[(1R)-1-[(2R,4S,5S)-2-[(4-methoxyphenyl)methoxy]-5-methyl-1,3-dioxan-4-yl]ethyl]-2,4,6,8-tetramethyldodeca-4,9-dienoxy]-tert-butyl-dimethylsilane?
The InChIKey is SBTYEOMAJUUHEB-YXHFVSRSSA-N. The full InChI is InChI=1S/C64H122O9SSi4/c1-31-74-59-50(9)58(73-78(29,30)64(19,20)21)48(7)54(68-59)40-53(70-75(23,24)61(10,11)12)35-32-44(3)55(71-76(25,26)62(13,14)15)45(4)38-43(2)39-46(5)57(72-77(27,28)63(16,17)18)49(8)56-47(6)41-66-60(69-56)67-42-51-33-36-52(65-22)37-34-51/h32-38,44-50,53-60H,31,39-42H2,1-30H3/b35-32-,43-38-/t44-,45-,46-,47-,48-,49+,50+,53?,54-,55+,56-,57+,58-,59+,60+/m0/s1.
What are the key properties of [(1R,2S,4Z,6S,7R,8S,9Z)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[(2S,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethylsulfanyl-3,5-dimethyloxan-2-yl]-1-[(1R)-1-[(2R,4S,5S)-2-[(4-methoxyphenyl)methoxy]-5-methyl-1,3-dioxan-4-yl]ethyl]-2,4,6,8-tetramethyldodeca-4,9-dienoxy]-tert-butyl-dimethylsilane?
[(1R,2S,4Z,6S,7R,8S,9Z)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[(2S,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethylsulfanyl-3,5-dimethyloxan-2-yl]-1-[(1R)-1-[(2R,4S,5S)-2-[(4-methoxyphenyl)methoxy]-5-methyl-1,3-dioxan-4-yl]ethyl]-2,4,6,8-tetramethyldodeca-4,9-dienoxy]-tert-butyl-dimethylsilane has a molecular weight of 1180.08 g/mol, XLogP of 18.69, 26 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4Z,6S,7R,8S,9Z)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[(2S,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethylsulfanyl-3,5-dimethyloxan-2-yl]-1-[(1R)-1-[(2R,4S,5S)-2-[(4-methoxyphenyl)methoxy]-5-methyl-1,3-dioxan-4-yl]ethyl]-2,4,6,8-tetramethyldodeca-4,9-dienoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 102010681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).