tert-butyl-[2-[(4S,6R)-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

C39H64O4S2Si2 — CID 11216276

IUPACtert-butyl-[2-[(4S,6R)-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
SMILESCC1(C)O[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C2SCCCS2)C[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C39H64O4S2Si2/c1-36(2,3)46(11,12)43-34(38(7,8)35-44-26-19-27-45-35)29-31-28-30(41-39(9,10)42-31)24-25-40-47(37(4,5)6,32-20-15-13-16-21-32)33-22-17-14-18-23-33/h13-18,20-23,30-31,34-35H,19,24-29H2,1-12H3/t30-,31+,34-/m0/s1
InChIKeyMUDIDECXSWPIND-HHMOXRITSA-N
MW717.24 g/mol
LogP9.87
Rot. Bonds12

About tert-butyl-[2-[(4S,6R)-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

tert-butyl-[2-[(4S,6R)-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 (PubChem CID 11216276) has the molecular formula C39H64O4S2Si2 and a molecular weight of 717.24 g/mol. Its IUPAC name is tert-butyl-[2-[(4S,6R)-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.

Molecular Properties

Compound Nametert-butyl-[2-[(4S,6R)-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
PubChem CID11216276
Molecular FormulaC39H64O4S2Si2
Molecular Weight717.24 g/mol
Exact Mass716.38
IUPAC Nametert-butyl-[2-[(4S,6R)-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
SMILESCC1(C)O[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C2SCCCS2)C[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C39H64O4S2Si2/c1-36(2,3)46(11,12)43-34(38(7,8)35-44-26-19-27-45-35)29-31-28-30(41-39(9,10)42-31)24-25-40-47(37(4,5)6,32-20-15-13-16-21-32)33-22-17-14-18-23-33/h13-18,20-23,30-31,34-35H,19,24-29H2,1-12H3/t30-,31+,34-/m0/s1
InChIKeyMUDIDECXSWPIND-HHMOXRITSA-N
XLogP9.87
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.24
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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
(2S,4S)-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]-6-[tert-butyl(diphenyl)silyl]oxy-4-triethylsilyloxyhexan-2-ol
CID 10975003
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
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
(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-[(3R,4R,5S,6S)-2-(1,3-dithian-2-yl)-2,4,6,10-tetramethyl-3-triphenylsilyloxyundec-10-en-5-yl]oxy-dimethylsilane
CID 10974640
tert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-13,13-bis(ethylsulfanyl)-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane
CID 10975024

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[(4S,6R)-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?
The IUPAC name of tert-butyl-[2-[(4S,6R)-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 11216276) is tert-butyl-[2-[(4S,6R)-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.
What is the SMILES notation for tert-butyl-[2-[(4S,6R)-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?
The canonical SMILES for tert-butyl-[2-[(4S,6R)-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 is CC1(C)O[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C2SCCCS2)C[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.
What is the InChIKey of tert-butyl-[2-[(4S,6R)-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?
The InChIKey is MUDIDECXSWPIND-HHMOXRITSA-N. The full InChI is InChI=1S/C39H64O4S2Si2/c1-36(2,3)46(11,12)43-34(38(7,8)35-44-26-19-27-45-35)29-31-28-30(41-39(9,10)42-31)24-25-40-47(37(4,5)6,32-20-15-13-16-21-32)33-22-17-14-18-23-33/h13-18,20-23,30-31,34-35H,19,24-29H2,1-12H3/t30-,31+,34-/m0/s1.
What are the key properties of tert-butyl-[2-[(4S,6R)-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?
tert-butyl-[2-[(4S,6R)-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 has a molecular weight of 717.24 g/mol, XLogP of 9.87, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[(4S,6R)-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 is sourced from PubChem (CID 11216276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).