tert-butyl-[2-[(4S,6S)-6-[(2S)-3-(1,3-dithian-2-yl)-2-(methoxymethoxy)-3-methylbutyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane

C35H54O5S2Si — CID 134881831

IUPACtert-butyl-[2-[(4S,6S)-6-[(2S)-3-(1,3-dithian-2-yl)-2-(methoxymethoxy)-3-methylbutyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
SMILESCOCO[C@@H](C[C@@H]1C[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O1)C(C)(C)C1SCCCS1
InChIInChI=1S/C35H54O5S2Si/c1-33(2,3)43(29-16-11-9-12-17-29,30-18-13-10-14-19-30)38-21-20-27-24-28(40-35(6,7)39-27)25-31(37-26-36-8)34(4,5)32-41-22-15-23-42-32/h9-14,16-19,27-28,31-32H,15,20-26H2,1-8H3/t27-,28-,31-/m0/s1
InChIKeyFYXXKJMUGJRFBG-QYDYLWNGSA-N
MW647.03 g/mol
LogP7.46
Rot. Bonds13

About tert-butyl-[2-[(4S,6S)-6-[(2S)-3-(1,3-dithian-2-yl)-2-(methoxymethoxy)-3-methylbutyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane

tert-butyl-[2-[(4S,6S)-6-[(2S)-3-(1,3-dithian-2-yl)-2-(methoxymethoxy)-3-methylbutyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane (PubChem CID 134881831) has the molecular formula C35H54O5S2Si and a molecular weight of 647.03 g/mol. Its IUPAC name is tert-butyl-[2-[(4S,6S)-6-[(2S)-3-(1,3-dithian-2-yl)-2-(methoxymethoxy)-3-methylbutyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[2-[(4S,6S)-6-[(2S)-3-(1,3-dithian-2-yl)-2-(methoxymethoxy)-3-methylbutyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
PubChem CID134881831
Molecular FormulaC35H54O5S2Si
Molecular Weight647.03 g/mol
Exact Mass646.32
IUPAC Nametert-butyl-[2-[(4S,6S)-6-[(2S)-3-(1,3-dithian-2-yl)-2-(methoxymethoxy)-3-methylbutyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
SMILESCOCO[C@@H](C[C@@H]1C[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O1)C(C)(C)C1SCCCS1
InChIInChI=1S/C35H54O5S2Si/c1-33(2,3)43(29-16-11-9-12-17-29,30-18-13-10-14-19-30)38-21-20-27-24-28(40-35(6,7)39-27)25-31(37-26-36-8)34(4,5)32-41-22-15-23-42-32/h9-14,16-19,27-28,31-32H,15,20-26H2,1-8H3/t27-,28-,31-/m0/s1
InChIKeyFYXXKJMUGJRFBG-QYDYLWNGSA-N
XLogP7.46
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.03
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

tert-butyl-[2-[(4R,6S)-6-[2-(1,3-dithian-2-yl)propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
CID 11974078
Tert-butyl-[4-[2-[3-(oxan-2-yloxy)propyl]-1,3-dithian-2-yl]butoxy]-diphenylsilane
CID 134936240
2-[(4aS,5S,7R,8aR)-4a-methyl-7-prop-2-enyl-5,7,8,8a-tetrahydro-4H-pyrano[4,3-d][1,3]dioxin-5-yl]ethoxy-tert-butyl-diphenylsilane
CID 102573401
tert-butyl-[2-[(4R,6S)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dithian-2-yl)-3-methylbutyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
CID 134878049
(4S,6R)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxybutyl]-3,3-dimethyl-2-(3-sulfanylpropylsulfanyl)oxan-4-ol
CID 134928318
tert-butyl-[2-[(2S,3S,6R)-3-methyl-6-[[2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]methyl]oxan-2-yl]ethoxy]-diphenylsilane
CID 134936241
tert-butyl-[(2Z)-2-[(2S,6R)-2-[[2-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylbutan-2-yl]-1,3-dithian-2-yl]methyl]-6-[tri(propan-2-yl)silyloxymethyl]oxan-4-ylidene]ethoxy]-diphenylsilane
CID 134936367
(6R)-2,2,26,26-tetramethyl-6-(oxan-2-yloxy)-3,3-diphenyl-4,8-dioxa-25-thia-3-silaheptacosane
CID 67391522
tert-butyl-[(2S)-2-[(8R,11S)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]butoxy]-diphenylsilane
CID 10697163
tert-butyl-diphenyl-[(2R)-2-[(4R,5S,6R)-2,2,5-trimethyl-6-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]-1,3-dioxan-4-yl]propoxy]silane
CID 10897190
tert-butyl-[(2R)-2-(methoxymethoxy)-2-[(8R,9S)-9-(methoxymethoxy)-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]ethoxy]-diphenylsilane
CID 11072028
tert-butyl-[2-[(2S,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3R,4S,5S)-5-(1,3-dithian-2-yl)-3-methyl-4-triethylsilyloxyhexyl]-4-methyl-10-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]ethoxy]-diphenylsilane
CID 11073156

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[(4S,6S)-6-[(2S)-3-(1,3-dithian-2-yl)-2-(methoxymethoxy)-3-methylbutyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[2-[(4S,6S)-6-[(2S)-3-(1,3-dithian-2-yl)-2-(methoxymethoxy)-3-methylbutyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane (CID 134881831) is tert-butyl-[2-[(4S,6S)-6-[(2S)-3-(1,3-dithian-2-yl)-2-(methoxymethoxy)-3-methylbutyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[2-[(4S,6S)-6-[(2S)-3-(1,3-dithian-2-yl)-2-(methoxymethoxy)-3-methylbutyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[2-[(4S,6S)-6-[(2S)-3-(1,3-dithian-2-yl)-2-(methoxymethoxy)-3-methylbutyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane is COCO[C@@H](C[C@@H]1C[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O1)C(C)(C)C1SCCCS1.
What is the InChIKey of tert-butyl-[2-[(4S,6S)-6-[(2S)-3-(1,3-dithian-2-yl)-2-(methoxymethoxy)-3-methylbutyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane?
The InChIKey is FYXXKJMUGJRFBG-QYDYLWNGSA-N. The full InChI is InChI=1S/C35H54O5S2Si/c1-33(2,3)43(29-16-11-9-12-17-29,30-18-13-10-14-19-30)38-21-20-27-24-28(40-35(6,7)39-27)25-31(37-26-36-8)34(4,5)32-41-22-15-23-42-32/h9-14,16-19,27-28,31-32H,15,20-26H2,1-8H3/t27-,28-,31-/m0/s1.
What are the key properties of tert-butyl-[2-[(4S,6S)-6-[(2S)-3-(1,3-dithian-2-yl)-2-(methoxymethoxy)-3-methylbutyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane?
tert-butyl-[2-[(4S,6S)-6-[(2S)-3-(1,3-dithian-2-yl)-2-(methoxymethoxy)-3-methylbutyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane has a molecular weight of 647.03 g/mol, XLogP of 7.46, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[(4S,6S)-6-[(2S)-3-(1,3-dithian-2-yl)-2-(methoxymethoxy)-3-methylbutyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane is sourced from PubChem (CID 134881831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).