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

C30H52O5S2Si — CID 11966369

IUPACtert-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
SMILESCOc1ccc(CO[C@H](C(C)C)[C@@H](OC)[C@@H](CC2([C@@H](C)[C@@H]3CO3)SCCCS2)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C30H52O5S2Si/c1-21(2)27(34-19-23-12-14-24(31-7)15-13-23)28(32-8)25(35-38(9,10)29(4,5)6)18-30(22(3)26-20-33-26)36-16-11-17-37-30/h12-15,21-22,25-28H,11,16-20H2,1-10H3/t22-,25+,26-,27+,28-/m0/s1
InChIKeyLIHFDUUUNXTPAS-KMXKJOOPSA-N
MW584.96 g/mol
LogP7.63
Rot. Bonds14

About 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

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 (PubChem CID 11966369) has the molecular formula C30H52O5S2Si and a molecular weight of 584.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID11966369
Molecular FormulaC30H52O5S2Si
Molecular Weight584.96 g/mol
Exact Mass584.30
IUPAC Nametert-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
SMILESCOc1ccc(CO[C@H](C(C)C)[C@@H](OC)[C@@H](CC2([C@@H](C)[C@@H]3CO3)SCCCS2)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C30H52O5S2Si/c1-21(2)27(34-19-23-12-14-24(31-7)15-13-23)28(32-8)25(35-38(9,10)29(4,5)6)18-30(22(3)26-20-33-26)36-16-11-17-37-30/h12-15,21-22,25-28H,11,16-20H2,1-10H3/t22-,25+,26-,27+,28-/m0/s1
InChIKeyLIHFDUUUNXTPAS-KMXKJOOPSA-N
XLogP7.63
TPSA49.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.96
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
2-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-1,3-dithiane
CID 11186055
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
2-[(2E,6E)-8-[(4-methoxyphenyl)methoxy]-6-methylocta-2,6-dien-2-yl]-2-methyl-1,3-dithiane
CID 11292286
(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
tert-butyl-[(E,3R,4R,5R,6S)-5-methoxy-1-[(4-methoxyphenyl)methoxy]-4,6-dimethyldec-8-en-3-yl]oxy-dimethylsilane
CID 11705370
[(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
(E,2S,3S,4R,5R,6S,7R,10S)-10-[2-[(2S,3R)-3-[(4S,5S)-5-[(1S,2E,4S,5Z)-2,4-dimethyl-1-(2-trimethylsilylethoxymethoxy)hepta-2,5-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-hydroxybutyl]-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 23629187
(E,2S,3S,4R,5R,6S,7R,10S)-10-[2-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-5-[(1S,2E,4S,5Z)-2,4-dimethyl-1-(2-trimethylsilylethoxymethoxy)hepta-2,5-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]butyl]-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 23629260
[(2S,3R,4S,5R)-3,5-bis[(4-methoxyphenyl)methoxy]-2-phenylsulfanyloxan-4-yl]oxy-triethylsilane
CID 24788127

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CO[C@H](C(C)C)[C@@H](OC)[C@@H](CC2([C@@H](C)[C@@H]3CO3)SCCCS2)O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is LIHFDUUUNXTPAS-KMXKJOOPSA-N. The full InChI is InChI=1S/C30H52O5S2Si/c1-21(2)27(34-19-23-12-14-24(31-7)15-13-23)28(32-8)25(35-38(9,10)29(4,5)6)18-30(22(3)26-20-33-26)36-16-11-17-37-30/h12-15,21-22,25-28H,11,16-20H2,1-10H3/t22-,25+,26-,27+,28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 584.96 g/mol, XLogP of 7.63, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11966369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).