[(1R,2R,4R)-4-[(E)-2-[(2S,4S,5R,6S)-6-[(E,2R,3R,7S,9S,10R,11S,13R)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-13-(1,3-dithian-2-yl)-9,11-dimethoxy-5,7-dimethyl-3-prop-2-enyltetradec-4-enyl]-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]prop-1-enyl]-2-methoxycyclohexyl]oxy-tri(propan-2-yl)silane

C68H124O9S2Si3 — CID 134878046

IUPAC[(1R,2R,4R)-4-[(E)-2-[(2S,4S,5R,6S)-6-[(E,2R,3R,7S,9S,10R,11S,13R)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-13-(1,3-dithian-2-yl)-9,11-dimethoxy-5,7-dimethyl-3-prop-2-enyltetradec-4-enyl]-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]prop-1-enyl]-2-methoxycyclohexyl]oxy-tri(propan-2-yl)silane
SMILESC=CC[C@H](/C=C(\C)C[C@H](C)C[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@@H](C)C1SCCCS1)OC)[C@@H](C[C@@H]1O[C@H](c2ccc(OC)cc2)O[C@H](/C(C)=C/[C@@H]2CC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](OC)C2)[C@@H]1C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C68H124O9S2Si3/c1-27-29-55(39-48(8)38-49(9)40-61(71-21)64(77-81(25,26)68(16,17)18)62(72-22)42-51(11)66-78-36-28-37-79-66)59(75-80(23,24)67(13,14)15)44-58-52(12)63(74-65(73-58)54-31-33-56(69-19)34-32-54)50(10)41-53-30-35-57(60(43-53)70-20)76-82(45(2)3,46(4)5)47(6)7/h27,31-34,39,41,45-47,49,51-53,55,57-66H,1,28-30,35-38,40,42-44H2,2-26H3/b48-39+,50-41+/t49-,51+,52+,53-,55+,57+,58-,59+,60+,61-,62-,63+,64+,65-/m0/s1
InChIKeyUCFPCTOEQYPTJW-GPLSYTSXSA-N
MW1234.12 g/mol
LogP19.41
Rot. Bonds31

About [(1R,2R,4R)-4-[(E)-2-[(2S,4S,5R,6S)-6-[(E,2R,3R,7S,9S,10R,11S,13R)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-13-(1,3-dithian-2-yl)-9,11-dimethoxy-5,7-dimethyl-3-prop-2-enyltetradec-4-enyl]-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]prop-1-enyl]-2-methoxycyclohexyl]oxy-tri(propan-2-yl)silane

[(1R,2R,4R)-4-[(E)-2-[(2S,4S,5R,6S)-6-[(E,2R,3R,7S,9S,10R,11S,13R)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-13-(1,3-dithian-2-yl)-9,11-dimethoxy-5,7-dimethyl-3-prop-2-enyltetradec-4-enyl]-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]prop-1-enyl]-2-methoxycyclohexyl]oxy-tri(propan-2-yl)silane (PubChem CID 134878046) has the molecular formula C68H124O9S2Si3 and a molecular weight of 1234.12 g/mol. Its IUPAC name is [(1R,2R,4R)-4-[(E)-2-[(2S,4S,5R,6S)-6-[(E,2R,3R,7S,9S,10R,11S,13R)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-13-(1,3-dithian-2-yl)-9,11-dimethoxy-5,7-dimethyl-3-prop-2-enyltetradec-4-enyl]-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]prop-1-enyl]-2-methoxycyclohexyl]oxy-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(1R,2R,4R)-4-[(E)-2-[(2S,4S,5R,6S)-6-[(E,2R,3R,7S,9S,10R,11S,13R)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-13-(1,3-dithian-2-yl)-9,11-dimethoxy-5,7-dimethyl-3-prop-2-enyltetradec-4-enyl]-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]prop-1-enyl]-2-methoxycyclohexyl]oxy-tri(propan-2-yl)silane
PubChem CID134878046
Molecular FormulaC68H124O9S2Si3
Molecular Weight1234.12 g/mol
Exact Mass1232.80
IUPAC Name[(1R,2R,4R)-4-[(E)-2-[(2S,4S,5R,6S)-6-[(E,2R,3R,7S,9S,10R,11S,13R)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-13-(1,3-dithian-2-yl)-9,11-dimethoxy-5,7-dimethyl-3-prop-2-enyltetradec-4-enyl]-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]prop-1-enyl]-2-methoxycyclohexyl]oxy-tri(propan-2-yl)silane
SMILESC=CC[C@H](/C=C(\C)C[C@H](C)C[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@@H](C)C1SCCCS1)OC)[C@@H](C[C@@H]1O[C@H](c2ccc(OC)cc2)O[C@H](/C(C)=C/[C@@H]2CC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](OC)C2)[C@@H]1C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C68H124O9S2Si3/c1-27-29-55(39-48(8)38-49(9)40-61(71-21)64(77-81(25,26)68(16,17)18)62(72-22)42-51(11)66-78-36-28-37-79-66)59(75-80(23,24)67(13,14)15)44-58-52(12)63(74-65(73-58)54-31-33-56(69-19)34-32-54)50(10)41-53-30-35-57(60(43-53)70-20)76-82(45(2)3,46(4)5)47(6)7/h27,31-34,39,41,45-47,49,51-53,55,57-66H,1,28-30,35-38,40,42-44H2,2-26H3/b48-39+,50-41+/t49-,51+,52+,53-,55+,57+,58-,59+,60+,61-,62-,63+,64+,65-/m0/s1
InChIKeyUCFPCTOEQYPTJW-GPLSYTSXSA-N
XLogP19.41
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds31
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001234.12
LogP ≤ 519.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1R,2R,4R)-4-[(E)-2-[(2S,4S,5R,6S)-6-[(E,2R,3R,7S,9S,10R,11S,13R)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-13-(1,3-dithian-2-yl)-9,11-dimethoxy-5,7-dimethyl-3-prop-2-enyltetradec-4-enyl]-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]prop-1-enyl]-2-methoxycyclohexyl]oxy-tri(propan-2-yl)silane with MolForge

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Related Compounds

tert-butyl-[(2Z)-2-[(2S,6R)-2-[[2-[2-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-yl]-1,3-dithian-2-yl]methyl]-6-[(4-methoxyphenyl)methoxymethyl]oxan-4-ylidene]ethoxy]-diphenylsilane
CID 11974080
tert-butyl-[(1S,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-(1,3-dithian-2-yl)ethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-2-methylhexoxy]-dimethylsilane
CID 11169848
[(2R,4S,5S,6R)-2-[(S)-[(2R,3R,4R,5S,6R)-6-acetyloxy-4,5-bis(methoxymethoxy)-3-methyloxan-2-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-6-[4-[(4-methoxyphenyl)methoxy]butyl]-5-methyloxan-4-yl] acetate
CID 10795441
(2S)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]-1,3-dithian-2-yl]-4-[(3,4-dimethoxyphenyl)methoxy]butan-2-ol
CID 10908404
tert-butyl-[(Z,2R,3R,4S,8S,9R,10S)-9-[tert-butyl(dimethyl)silyl]oxy-11-[(4-methoxyphenyl)methoxy]-2-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,6,8,10-tetramethylundec-6-en-3-yl]oxy-dimethylsilane
CID 10952893
2-[(2S,4S,5R,6S)-2-(4-methoxyphenyl)-6-[(E)-1-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]prop-1-en-2-yl]-5-methyl-1,3-dioxan-4-yl]ethanol
CID 11017280
tert-butyl-[(1R)-1-[(2S,3R,5R)-3-[dimethyl(phenyl)silyl]-5-[[2-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-1,3-dithian-2-yl]methyl]oxolan-2-yl]-3-triethylsilylprop-2-ynoxy]-dimethylsilane
CID 11205116
tert-butyl-[(2R)-1-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]propyl]-1,3-dithian-2-yl]-3-[(4-methoxyphenyl)methoxy]propan-2-yl]oxy-dimethylsilane
CID 11422757
(E,2S,3S,4R,5R,6S,7R,10S)-10-(1,3-dithian-2-yl)-3-methoxy-5-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-2-(2-trimethylsilylethoxymethoxy)-7-tri(propan-2-yl)silyloxyundec-8-en-1-ol
CID 11457101
[(E,2S,5R,6S,7R,8R,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)-9-methoxy-7-[(4-methoxyphenyl)methoxy]-4,6,8-trimethylnon-3-en-5-yl]oxy-tri(propan-2-yl)silane
CID 11767782
tert-butyl-[(2R,3R,4R)-3-methoxy-4-[(4-methoxyphenyl)methoxy]-5-methyl-1-[2-[(1S)-1-[(2R)-oxiran-2-yl]ethyl]-1,3-dithian-2-yl]hexan-2-yl]oxy-dimethylsilane
CID 11966369
(2S,3S,6S)-5-(benzenesulfonyl)-2-[2-[(2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-[(4-methoxyphenyl)methoxy]-5-methylhexyl]-1,3-dithian-2-yl]-6-[(2R,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-(2-methyl-1,3-dithian-2-yl)butyl]-1,7-dioxaspiro[5.5]undecan-2-yl]heptan-3-ol
CID 11967643

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R)-4-[(E)-2-[(2S,4S,5R,6S)-6-[(E,2R,3R,7S,9S,10R,11S,13R)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-13-(1,3-dithian-2-yl)-9,11-dimethoxy-5,7-dimethyl-3-prop-2-enyltetradec-4-enyl]-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]prop-1-enyl]-2-methoxycyclohexyl]oxy-tri(propan-2-yl)silane?
The IUPAC name of [(1R,2R,4R)-4-[(E)-2-[(2S,4S,5R,6S)-6-[(E,2R,3R,7S,9S,10R,11S,13R)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-13-(1,3-dithian-2-yl)-9,11-dimethoxy-5,7-dimethyl-3-prop-2-enyltetradec-4-enyl]-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]prop-1-enyl]-2-methoxycyclohexyl]oxy-tri(propan-2-yl)silane (CID 134878046) is [(1R,2R,4R)-4-[(E)-2-[(2S,4S,5R,6S)-6-[(E,2R,3R,7S,9S,10R,11S,13R)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-13-(1,3-dithian-2-yl)-9,11-dimethoxy-5,7-dimethyl-3-prop-2-enyltetradec-4-enyl]-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]prop-1-enyl]-2-methoxycyclohexyl]oxy-tri(propan-2-yl)silane.
What is the SMILES notation for [(1R,2R,4R)-4-[(E)-2-[(2S,4S,5R,6S)-6-[(E,2R,3R,7S,9S,10R,11S,13R)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-13-(1,3-dithian-2-yl)-9,11-dimethoxy-5,7-dimethyl-3-prop-2-enyltetradec-4-enyl]-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]prop-1-enyl]-2-methoxycyclohexyl]oxy-tri(propan-2-yl)silane?
The canonical SMILES for [(1R,2R,4R)-4-[(E)-2-[(2S,4S,5R,6S)-6-[(E,2R,3R,7S,9S,10R,11S,13R)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-13-(1,3-dithian-2-yl)-9,11-dimethoxy-5,7-dimethyl-3-prop-2-enyltetradec-4-enyl]-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]prop-1-enyl]-2-methoxycyclohexyl]oxy-tri(propan-2-yl)silane is C=CC[C@H](/C=C(\C)C[C@H](C)C[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@@H](C)C1SCCCS1)OC)[C@@H](C[C@@H]1O[C@H](c2ccc(OC)cc2)O[C@H](/C(C)=C/[C@@H]2CC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](OC)C2)[C@@H]1C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1R,2R,4R)-4-[(E)-2-[(2S,4S,5R,6S)-6-[(E,2R,3R,7S,9S,10R,11S,13R)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-13-(1,3-dithian-2-yl)-9,11-dimethoxy-5,7-dimethyl-3-prop-2-enyltetradec-4-enyl]-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]prop-1-enyl]-2-methoxycyclohexyl]oxy-tri(propan-2-yl)silane?
The InChIKey is UCFPCTOEQYPTJW-GPLSYTSXSA-N. The full InChI is InChI=1S/C68H124O9S2Si3/c1-27-29-55(39-48(8)38-49(9)40-61(71-21)64(77-81(25,26)68(16,17)18)62(72-22)42-51(11)66-78-36-28-37-79-66)59(75-80(23,24)67(13,14)15)44-58-52(12)63(74-65(73-58)54-31-33-56(69-19)34-32-54)50(10)41-53-30-35-57(60(43-53)70-20)76-82(45(2)3,46(4)5)47(6)7/h27,31-34,39,41,45-47,49,51-53,55,57-66H,1,28-30,35-38,40,42-44H2,2-26H3/b48-39+,50-41+/t49-,51+,52+,53-,55+,57+,58-,59+,60+,61-,62-,63+,64+,65-/m0/s1.
What are the key properties of [(1R,2R,4R)-4-[(E)-2-[(2S,4S,5R,6S)-6-[(E,2R,3R,7S,9S,10R,11S,13R)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-13-(1,3-dithian-2-yl)-9,11-dimethoxy-5,7-dimethyl-3-prop-2-enyltetradec-4-enyl]-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]prop-1-enyl]-2-methoxycyclohexyl]oxy-tri(propan-2-yl)silane?
[(1R,2R,4R)-4-[(E)-2-[(2S,4S,5R,6S)-6-[(E,2R,3R,7S,9S,10R,11S,13R)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-13-(1,3-dithian-2-yl)-9,11-dimethoxy-5,7-dimethyl-3-prop-2-enyltetradec-4-enyl]-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]prop-1-enyl]-2-methoxycyclohexyl]oxy-tri(propan-2-yl)silane has a molecular weight of 1234.12 g/mol, XLogP of 19.41, 31 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R)-4-[(E)-2-[(2S,4S,5R,6S)-6-[(E,2R,3R,7S,9S,10R,11S,13R)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-13-(1,3-dithian-2-yl)-9,11-dimethoxy-5,7-dimethyl-3-prop-2-enyltetradec-4-enyl]-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]prop-1-enyl]-2-methoxycyclohexyl]oxy-tri(propan-2-yl)silane is sourced from PubChem (CID 134878046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).