[(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

C39H68O6S2Si — CID 11767782

IUPAC[(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
SMILESCOc1ccc(CO[C@H]([C@@H](C)[C@H](OC)[C@@H]2COC(C)(C)O2)[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/C39H68O6S2Si/c1-25(2)48(26(3)4,27(5)6)45-35(28(7)22-29(8)38-46-20-15-21-47-38)30(9)36(42-23-32-16-18-33(40-13)19-17-32)31(10)37(41-14)34-24-43-39(11,12)44-34/h16-19,22,25-27,29-31,34-38H,15,20-21,23-24H2,1-14H3/b28-22+/t29-,30+,31+,34-,35-,36-,37-/m0/s1
InChIKeyLYLPJTZUKXGBRE-RCLJNLDOSA-N
MW725.19 g/mol
LogP10.36
Rot. Bonds18

About [(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

[(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 (PubChem CID 11767782) has the molecular formula C39H68O6S2Si and a molecular weight of 725.19 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11767782
Molecular FormulaC39H68O6S2Si
Molecular Weight725.19 g/mol
Exact Mass724.42
IUPAC Name[(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
SMILESCOc1ccc(CO[C@H]([C@@H](C)[C@H](OC)[C@@H]2COC(C)(C)O2)[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/C39H68O6S2Si/c1-25(2)48(26(3)4,27(5)6)45-35(28(7)22-29(8)38-46-20-15-21-47-38)30(9)36(42-23-32-16-18-33(40-13)19-17-32)31(10)37(41-14)34-24-43-39(11,12)44-34/h16-19,22,25-27,29-31,34-38H,15,20-21,23-24H2,1-14H3/b28-22+/t29-,30+,31+,34-,35-,36-,37-/m0/s1
InChIKeyLYLPJTZUKXGBRE-RCLJNLDOSA-N
XLogP10.36
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.19
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(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 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-[(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
(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
[(2R,6R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-3,6-dihydro-2H-pyran-4-yl]oxy-triethylsilane
CID 10719454
tert-butyl-[2-[(4S,5S)-5-[(E,3S,5R)-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane
CID 10840140
(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-[[3-(4-methoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-yl]oxy]-dimethylsilane
CID 11079394
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
(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc(CO[C@H]([C@@H](C)[C@H](OC)[C@@H]2COC(C)(C)O2)[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,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?
The InChIKey is LYLPJTZUKXGBRE-RCLJNLDOSA-N. The full InChI is InChI=1S/C39H68O6S2Si/c1-25(2)48(26(3)4,27(5)6)45-35(28(7)22-29(8)38-46-20-15-21-47-38)30(9)36(42-23-32-16-18-33(40-13)19-17-32)31(10)37(41-14)34-24-43-39(11,12)44-34/h16-19,22,25-27,29-31,34-38H,15,20-21,23-24H2,1-14H3/b28-22+/t29-,30+,31+,34-,35-,36-,37-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 725.19 g/mol, XLogP of 10.36, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11767782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).