tert-butyl-[(1R,2R,3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-1-[2-(1,3-dithian-2-yl)propan-2-yl]-2,4-dimethylnon-8-enoxy]-diphenylsilane

C50H70O2S2Si2 — CID 134875180

IUPACtert-butyl-[(1R,2R,3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-1-[2-(1,3-dithian-2-yl)propan-2-yl]-2,4-dimethylnon-8-enoxy]-diphenylsilane
SMILESC=CCCC[C@H](C)[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](C)[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C)(C)C1SCCCS1
InChIInChI=1S/C50H70O2S2Si2/c1-12-13-18-28-39(2)45(51-55(48(4,5)6,41-29-19-14-20-30-41)42-31-21-15-22-32-42)40(3)46(50(10,11)47-53-37-27-38-54-47)52-56(49(7,8)9,43-33-23-16-24-34-43)44-35-25-17-26-36-44/h12,14-17,19-26,29-36,39-40,45-47H,1,13,18,27-28,37-38H2,2-11H3/t39-,40+,45-,46+/m0/s1
InChIKeyIOIOOCSIFKSQMC-CQRNUGIMSA-N
MW823.41 g/mol
LogP11.73
Rot. Bonds17

About tert-butyl-[(1R,2R,3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-1-[2-(1,3-dithian-2-yl)propan-2-yl]-2,4-dimethylnon-8-enoxy]-diphenylsilane

tert-butyl-[(1R,2R,3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-1-[2-(1,3-dithian-2-yl)propan-2-yl]-2,4-dimethylnon-8-enoxy]-diphenylsilane (PubChem CID 134875180) has the molecular formula C50H70O2S2Si2 and a molecular weight of 823.41 g/mol. Its IUPAC name is tert-butyl-[(1R,2R,3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-1-[2-(1,3-dithian-2-yl)propan-2-yl]-2,4-dimethylnon-8-enoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(1R,2R,3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-1-[2-(1,3-dithian-2-yl)propan-2-yl]-2,4-dimethylnon-8-enoxy]-diphenylsilane
PubChem CID134875180
Molecular FormulaC50H70O2S2Si2
Molecular Weight823.41 g/mol
Exact Mass822.44
IUPAC Nametert-butyl-[(1R,2R,3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-1-[2-(1,3-dithian-2-yl)propan-2-yl]-2,4-dimethylnon-8-enoxy]-diphenylsilane
SMILESC=CCCC[C@H](C)[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](C)[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C)(C)C1SCCCS1
InChIInChI=1S/C50H70O2S2Si2/c1-12-13-18-28-39(2)45(51-55(48(4,5)6,41-29-19-14-20-30-41)42-31-21-15-22-32-42)40(3)46(50(10,11)47-53-37-27-38-54-47)52-56(49(7,8)9,43-33-23-16-24-34-43)44-35-25-17-26-36-44/h12,14-17,19-26,29-36,39-40,45-47H,1,13,18,27-28,37-38H2,2-11H3/t39-,40+,45-,46+/m0/s1
InChIKeyIOIOOCSIFKSQMC-CQRNUGIMSA-N
XLogP11.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.41
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[(2S)-2-[(2R,5S,6R)-5-methyl-6-phenylsulfanyloxan-2-yl]butoxy]-diphenylsilane
CID 134969240
Tert-butyl-diphenyl-[5-[2-(4-phenylphenyl)-1,3-dithian-2-yl]pentoxy]silane
CID 57801060
[1-[(1S,2S)-2-(1-diphenylsilyloxy-2,2-dimethylpropyl)-3,3-bis(methylsulfanyl)cyclobutyl]-2,2-dimethylpropoxy]-diphenylsilane
CID 123868698
[1-[(1R,2R)-2-(1-diphenylsilyloxy-2,2-dimethylpropyl)-3,3-bis(methylsulfanyl)cyclobutyl]-2,2-dimethylpropoxy]-diphenylsilane
CID 123967972
[(2R)-2-(benzylsulfanylmethyl)pent-4-enoxy]-tert-butyl-diphenylsilane;[(2S)-2-(benzylsulfanylmethyl)pent-4-enoxy]-tert-butyl-diphenylsilane
CID 157687848
[1-[(1R,4R)-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)-2-methylsulfanylcyclobut-2-en-1-yl]-2,2-dimethylpropoxy]-diphenylsilane
CID 173364608
tert-butyl-chloro-diphenylsilane;[1-[(1R,2R)-2-(1-diphenylsilyloxy-2,2-dimethylpropyl)-3,3-bis(methylsulfanyl)cyclobutyl]-2,2-dimethylpropoxy]-diphenylsilane
CID 173387648
tert-butyl-[(2S)-2-[(8R,11S)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]butoxy]-diphenylsilane
CID 10697163
tert-butyl-[(2S)-2-[(2R,5S)-5-methyl-6-phenylsulfanyloxan-2-yl]butoxy]-diphenylsilane
CID 10815792
tert-butyl-[(2R,3R)-2-methyl-6-(1-oxo-1,3-dithian-2-yl)-1-phenylhexan-3-yl]oxy-diphenylsilane
CID 10962787
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1R,2R,3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-1-[2-(1,3-dithian-2-yl)propan-2-yl]-2,4-dimethylnon-8-enoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[(1R,2R,3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-1-[2-(1,3-dithian-2-yl)propan-2-yl]-2,4-dimethylnon-8-enoxy]-diphenylsilane (CID 134875180) is tert-butyl-[(1R,2R,3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-1-[2-(1,3-dithian-2-yl)propan-2-yl]-2,4-dimethylnon-8-enoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[(1R,2R,3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-1-[2-(1,3-dithian-2-yl)propan-2-yl]-2,4-dimethylnon-8-enoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[(1R,2R,3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-1-[2-(1,3-dithian-2-yl)propan-2-yl]-2,4-dimethylnon-8-enoxy]-diphenylsilane is C=CCCC[C@H](C)[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](C)[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C)(C)C1SCCCS1.
What is the InChIKey of tert-butyl-[(1R,2R,3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-1-[2-(1,3-dithian-2-yl)propan-2-yl]-2,4-dimethylnon-8-enoxy]-diphenylsilane?
The InChIKey is IOIOOCSIFKSQMC-CQRNUGIMSA-N. The full InChI is InChI=1S/C50H70O2S2Si2/c1-12-13-18-28-39(2)45(51-55(48(4,5)6,41-29-19-14-20-30-41)42-31-21-15-22-32-42)40(3)46(50(10,11)47-53-37-27-38-54-47)52-56(49(7,8)9,43-33-23-16-24-34-43)44-35-25-17-26-36-44/h12,14-17,19-26,29-36,39-40,45-47H,1,13,18,27-28,37-38H2,2-11H3/t39-,40+,45-,46+/m0/s1.
What are the key properties of tert-butyl-[(1R,2R,3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-1-[2-(1,3-dithian-2-yl)propan-2-yl]-2,4-dimethylnon-8-enoxy]-diphenylsilane?
tert-butyl-[(1R,2R,3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-1-[2-(1,3-dithian-2-yl)propan-2-yl]-2,4-dimethylnon-8-enoxy]-diphenylsilane has a molecular weight of 823.41 g/mol, XLogP of 11.73, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1R,2R,3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-1-[2-(1,3-dithian-2-yl)propan-2-yl]-2,4-dimethylnon-8-enoxy]-diphenylsilane is sourced from PubChem (CID 134875180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).