(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

C42H78O7S2Si2 — CID 11457101

IUPAC(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
SMILESCOc1ccc(CO[C@H]([C@@H](C)[C@H](OC)[C@H](CO)OCOCC[Si](C)(C)C)[C@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)/C(C)=C/[C@H](C)C2SCCCS2)cc1
InChIInChI=1S/C42H78O7S2Si2/c1-29(2)53(30(3)4,31(5)6)49-39(32(7)25-33(8)42-50-22-16-23-51-42)34(9)40(47-27-36-17-19-37(44-11)20-18-36)35(10)41(45-12)38(26-43)48-28-46-21-24-52(13,14)15/h17-20,25,29-31,33-35,38-43H,16,21-24,26-28H2,1-15H3/b32-25+/t33-,34+,35+,38-,39-,40-,41-/m0/s1
InChIKeyIDXGWFOKOGOFMB-HLSAAQDYSA-N
MW815.38 g/mol
LogP10.90
Rot. Bonds25

About (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

(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 (PubChem CID 11457101) has the molecular formula C42H78O7S2Si2 and a molecular weight of 815.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11457101
Molecular FormulaC42H78O7S2Si2
Molecular Weight815.38 g/mol
Exact Mass814.47
IUPAC Name(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
SMILESCOc1ccc(CO[C@H]([C@@H](C)[C@H](OC)[C@H](CO)OCOCC[Si](C)(C)C)[C@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)/C(C)=C/[C@H](C)C2SCCCS2)cc1
InChIInChI=1S/C42H78O7S2Si2/c1-29(2)53(30(3)4,31(5)6)49-39(32(7)25-33(8)42-50-22-16-23-51-42)34(9)40(47-27-36-17-19-37(44-11)20-18-36)35(10)41(45-12)38(26-43)48-28-46-21-24-52(13,14)15/h17-20,25,29-31,33-35,38-43H,16,21-24,26-28H2,1-15H3/b32-25+/t33-,34+,35+,38-,39-,40-,41-/m0/s1
InChIKeyIDXGWFOKOGOFMB-HLSAAQDYSA-N
XLogP10.90
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.38
LogP ≤ 510.90
H-Bond Donors ≤ 51
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(2S,4R,6R,15R)-4-[(4-methoxyphenyl)methoxymethyl]-15-(2-methylidenebutyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol
CID 11386381
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
1-(p-Methoxybenzyloxy)-(3R)-3-(6-O-t-butydimethylsilyl-beta-D-glucopyrano-syloxy)butane
CID 5469340
(6S,8R,10R)-6-[(2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl]-10-[(2S,4R)-2-(methoxymethoxy)-4-(2-methyl-1,3-dithiolan-2-yl)pentyl]-8-(4-methoxyphenyl)-7,9-dioxa-1,4-dithiaspiro[4.5]decane
CID 10508690
(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
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
(2S)-1-[2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-3-[(4-methoxyphenyl)methoxy]propan-2-ol
CID 11352246
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
(2R,3S,4S,5S,6E,8S,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxymethyl)-3-[(4-methoxyphenyl)methoxy]-2,6,8-trimethylundeca-6,9-dien-1-ol
CID 11444739
3-[(2S,4S,6S)-6-[(2S,5R,6S,7R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methoxy]-5,7-dimethyloctyl]-2-phenyl-1,3-dioxan-4-yl]propan-1-ol
CID 11714728
[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CO[C@H]([C@@H](C)[C@H](OC)[C@H](CO)OCOCC[Si](C)(C)C)[C@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)/C(C)=C/[C@H](C)C2SCCCS2)cc1.
What is the InChIKey of (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?
The InChIKey is IDXGWFOKOGOFMB-HLSAAQDYSA-N. The full InChI is InChI=1S/C42H78O7S2Si2/c1-29(2)53(30(3)4,31(5)6)49-39(32(7)25-33(8)42-50-22-16-23-51-42)34(9)40(47-27-36-17-19-37(44-11)20-18-36)35(10)41(45-12)38(26-43)48-28-46-21-24-52(13,14)15/h17-20,25,29-31,33-35,38-43H,16,21-24,26-28H2,1-15H3/b32-25+/t33-,34+,35+,38-,39-,40-,41-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 815.38 g/mol, XLogP of 10.90, 25 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11457101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).