tert-butyl-[(1S,2E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(phenylsulfanylmethyl)-2-(phenylsulfanylmethylidene)cyclohexyl]oxy-dimethylsilane

C32H50O2S2Si2 — CID 10817156

IUPACtert-butyl-[(1S,2E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(phenylsulfanylmethyl)-2-(phenylsulfanylmethylidene)cyclohexyl]oxy-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC(CSc2ccccc2)/C(=C\Sc2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C32H50O2S2Si2/c1-31(2,3)37(7,8)33-26-21-25(23-35-27-17-13-11-14-18-27)29(24-36-28-19-15-12-16-20-28)30(22-26)34-38(9,10)32(4,5)6/h11-20,24-26,30H,21-23H2,1-10H3/b29-24+/t25?,26-,30+/m1/s1
InChIKeyNRBMTNFIUQFVLW-LPCNVDRBSA-N
MW587.06 g/mol
LogP10.65
Rot. Bonds9

About tert-butyl-[(1S,2E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(phenylsulfanylmethyl)-2-(phenylsulfanylmethylidene)cyclohexyl]oxy-dimethylsilane

tert-butyl-[(1S,2E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(phenylsulfanylmethyl)-2-(phenylsulfanylmethylidene)cyclohexyl]oxy-dimethylsilane (PubChem CID 10817156) has the molecular formula C32H50O2S2Si2 and a molecular weight of 587.06 g/mol. Its IUPAC name is tert-butyl-[(1S,2E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(phenylsulfanylmethyl)-2-(phenylsulfanylmethylidene)cyclohexyl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(1S,2E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(phenylsulfanylmethyl)-2-(phenylsulfanylmethylidene)cyclohexyl]oxy-dimethylsilane
PubChem CID10817156
Molecular FormulaC32H50O2S2Si2
Molecular Weight587.06 g/mol
Exact Mass586.28
IUPAC Nametert-butyl-[(1S,2E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(phenylsulfanylmethyl)-2-(phenylsulfanylmethylidene)cyclohexyl]oxy-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC(CSc2ccccc2)/C(=C\Sc2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C32H50O2S2Si2/c1-31(2,3)37(7,8)33-26-21-25(23-35-27-17-13-11-14-18-27)29(24-36-28-19-15-12-16-20-28)30(22-26)34-38(9,10)32(4,5)6/h11-20,24-26,30H,21-23H2,1-10H3/b29-24+/t25?,26-,30+/m1/s1
InChIKeyNRBMTNFIUQFVLW-LPCNVDRBSA-N
XLogP10.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.06
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-bis(phenylsulfanylmethyl)cyclohex-2-en-1-yl]oxy-dimethylsilane
CID 10603435
tert-butyl-[(1S,2R,3E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(phenylsulfanylmethyl)-3-(phenylsulfanylmethylidene)cyclohexyl]oxy-dimethylsilane
CID 10651002
[(1S,3E,5R)-2-(benzenesulfinylmethyl)-3-(benzenesulfinylmethylidene)-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane
CID 10841546
tert-butyl-[2-[(2R,4R,6S)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-phenylsulfanyloxan-4-yl]ethoxy]-diphenylsilane
CID 10941319
tert-butyl-[(2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-yl]oxy-diphenylsilane
CID 11146565
[(1R,2S,3S)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-1-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-2-methylpentoxy]-triethylsilane
CID 16046633
[(1S,2R,3E,5R)-2-(benzenesulfinylmethyl)-3-(benzenesulfinylmethylidene)-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane
CID 101080582

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S,2E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(phenylsulfanylmethyl)-2-(phenylsulfanylmethylidene)cyclohexyl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(1S,2E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(phenylsulfanylmethyl)-2-(phenylsulfanylmethylidene)cyclohexyl]oxy-dimethylsilane (CID 10817156) is tert-butyl-[(1S,2E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(phenylsulfanylmethyl)-2-(phenylsulfanylmethylidene)cyclohexyl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1S,2E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(phenylsulfanylmethyl)-2-(phenylsulfanylmethylidene)cyclohexyl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(1S,2E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(phenylsulfanylmethyl)-2-(phenylsulfanylmethylidene)cyclohexyl]oxy-dimethylsilane is CC(C)(C)[Si](C)(C)O[C@@H]1CC(CSc2ccccc2)/C(=C\Sc2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of tert-butyl-[(1S,2E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(phenylsulfanylmethyl)-2-(phenylsulfanylmethylidene)cyclohexyl]oxy-dimethylsilane?
The InChIKey is NRBMTNFIUQFVLW-LPCNVDRBSA-N. The full InChI is InChI=1S/C32H50O2S2Si2/c1-31(2,3)37(7,8)33-26-21-25(23-35-27-17-13-11-14-18-27)29(24-36-28-19-15-12-16-20-28)30(22-26)34-38(9,10)32(4,5)6/h11-20,24-26,30H,21-23H2,1-10H3/b29-24+/t25?,26-,30+/m1/s1.
What are the key properties of tert-butyl-[(1S,2E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(phenylsulfanylmethyl)-2-(phenylsulfanylmethylidene)cyclohexyl]oxy-dimethylsilane?
tert-butyl-[(1S,2E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(phenylsulfanylmethyl)-2-(phenylsulfanylmethylidene)cyclohexyl]oxy-dimethylsilane has a molecular weight of 587.06 g/mol, XLogP of 10.65, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S,2E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(phenylsulfanylmethyl)-2-(phenylsulfanylmethylidene)cyclohexyl]oxy-dimethylsilane is sourced from PubChem (CID 10817156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).