tert-butyl-[(1R)-1-[(4R,5R,6S)-6-[(S)-1,3-dithian-2-yl(phenylmethoxy)methyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-2,2-dimethoxyethoxy]-dimethylsilane

C35H54O7S2Si — CID 135021154

IUPACtert-butyl-[(1R)-1-[(4R,5R,6S)-6-[(S)-1,3-dithian-2-yl(phenylmethoxy)methyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-2,2-dimethoxyethoxy]-dimethylsilane
SMILESCOC(OC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]([C@H](OCc2ccccc2)C2SCCCS2)[C@H]1OCc1ccccc1
InChIInChI=1S/C35H54O7S2Si/c1-34(2,3)45(8,9)42-30(32(36-6)37-7)28-27(38-23-25-17-12-10-13-18-25)29(41-35(4,5)40-28)31(33-43-21-16-22-44-33)39-24-26-19-14-11-15-20-26/h10-15,17-20,27-33H,16,21-24H2,1-9H3/t27-,28+,29-,30+,31-/m0/s1
InChIKeySQPMKJMDZNLOKT-LIIQBVBMSA-N
MW679.03 g/mol
LogP7.88
Rot. Bonds14

About tert-butyl-[(1R)-1-[(4R,5R,6S)-6-[(S)-1,3-dithian-2-yl(phenylmethoxy)methyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-2,2-dimethoxyethoxy]-dimethylsilane

tert-butyl-[(1R)-1-[(4R,5R,6S)-6-[(S)-1,3-dithian-2-yl(phenylmethoxy)methyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-2,2-dimethoxyethoxy]-dimethylsilane (PubChem CID 135021154) has the molecular formula C35H54O7S2Si and a molecular weight of 679.03 g/mol. Its IUPAC name is tert-butyl-[(1R)-1-[(4R,5R,6S)-6-[(S)-1,3-dithian-2-yl(phenylmethoxy)methyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-2,2-dimethoxyethoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(1R)-1-[(4R,5R,6S)-6-[(S)-1,3-dithian-2-yl(phenylmethoxy)methyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-2,2-dimethoxyethoxy]-dimethylsilane
PubChem CID135021154
Molecular FormulaC35H54O7S2Si
Molecular Weight679.03 g/mol
Exact Mass678.31
IUPAC Nametert-butyl-[(1R)-1-[(4R,5R,6S)-6-[(S)-1,3-dithian-2-yl(phenylmethoxy)methyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-2,2-dimethoxyethoxy]-dimethylsilane
SMILESCOC(OC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]([C@H](OCc2ccccc2)C2SCCCS2)[C@H]1OCc1ccccc1
InChIInChI=1S/C35H54O7S2Si/c1-34(2,3)45(8,9)42-30(32(36-6)37-7)28-27(38-23-25-17-12-10-13-18-25)29(41-35(4,5)40-28)31(33-43-21-16-22-44-33)39-24-26-19-14-11-15-20-26/h10-15,17-20,27-33H,16,21-24H2,1-9H3/t27-,28+,29-,30+,31-/m0/s1
InChIKeySQPMKJMDZNLOKT-LIIQBVBMSA-N
XLogP7.88
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.03
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 44588352
[3,4-Diacetoxy-6-benzyloxy-5-[3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]sulfanyl-tetrahydropyran-2-yl]methyl acetate
CID 455954
(6-Allyloxy-3,4,5-tribenzyloxy-tetrahydropyran-2-yl)methoxy-tert-butyl-dimethyl-silane
CID 361712
D-ribo-Hexose, 3-deoxy-6-O-[(1,1-dimethylethyl)diphenylsilyl]-5-C-methyl-2-O-methyl-4-O-(phenylmethyl)-, cyclic 1,2-ethanediyl dithioacetal
CID 165366570
2-Ethylsulfanyl-6-(fluoromethoxy)-3,4,5-tris(phenylmethoxy)oxane
CID 164680044
4-[Bis(propylsulfanyl)methyl]-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 434968
2,5-dideoxy-2,5-epithio-1,3:4,6-bis-O-[(R)-phenylmethylene]-L-iditol
CID 10066859
Methyl 2,3,4,-tri-O-benzyl-6-O-trimethylsilyl-alpha-D-glucopyranoside
CID 11038791
2-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]oxyoxane
CID 59141073
(6-Ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl) acetate
CID 72773025
tert-butyldimethyl(((2R,3R,4S,5R)-3,4,5-tris(benzyloxy)-6-((2-methylallyl)sulfonyl)tetrahydro-2H-pyran-2-yl)methoxy)silane
CID 162786686
2-[(2S,3S,4R,5R,6S)-3-fluoro-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxyethyl-trimethylsilane
CID 54085834

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1R)-1-[(4R,5R,6S)-6-[(S)-1,3-dithian-2-yl(phenylmethoxy)methyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-2,2-dimethoxyethoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(1R)-1-[(4R,5R,6S)-6-[(S)-1,3-dithian-2-yl(phenylmethoxy)methyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-2,2-dimethoxyethoxy]-dimethylsilane (CID 135021154) is tert-butyl-[(1R)-1-[(4R,5R,6S)-6-[(S)-1,3-dithian-2-yl(phenylmethoxy)methyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-2,2-dimethoxyethoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1R)-1-[(4R,5R,6S)-6-[(S)-1,3-dithian-2-yl(phenylmethoxy)methyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-2,2-dimethoxyethoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(1R)-1-[(4R,5R,6S)-6-[(S)-1,3-dithian-2-yl(phenylmethoxy)methyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-2,2-dimethoxyethoxy]-dimethylsilane is COC(OC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]([C@H](OCc2ccccc2)C2SCCCS2)[C@H]1OCc1ccccc1.
What is the InChIKey of tert-butyl-[(1R)-1-[(4R,5R,6S)-6-[(S)-1,3-dithian-2-yl(phenylmethoxy)methyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-2,2-dimethoxyethoxy]-dimethylsilane?
The InChIKey is SQPMKJMDZNLOKT-LIIQBVBMSA-N. The full InChI is InChI=1S/C35H54O7S2Si/c1-34(2,3)45(8,9)42-30(32(36-6)37-7)28-27(38-23-25-17-12-10-13-18-25)29(41-35(4,5)40-28)31(33-43-21-16-22-44-33)39-24-26-19-14-11-15-20-26/h10-15,17-20,27-33H,16,21-24H2,1-9H3/t27-,28+,29-,30+,31-/m0/s1.
What are the key properties of tert-butyl-[(1R)-1-[(4R,5R,6S)-6-[(S)-1,3-dithian-2-yl(phenylmethoxy)methyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-2,2-dimethoxyethoxy]-dimethylsilane?
tert-butyl-[(1R)-1-[(4R,5R,6S)-6-[(S)-1,3-dithian-2-yl(phenylmethoxy)methyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-2,2-dimethoxyethoxy]-dimethylsilane has a molecular weight of 679.03 g/mol, XLogP of 7.88, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1R)-1-[(4R,5R,6S)-6-[(S)-1,3-dithian-2-yl(phenylmethoxy)methyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-2,2-dimethoxyethoxy]-dimethylsilane is sourced from PubChem (CID 135021154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).