[(1S,2R,3E,5R)-1-but-3-enyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(N-methyl-S-phenylsulfonimidoyl)-2-propan-2-ylnona-3,8-dienoxy]-triethylsilane

C35H63NO3SSi2 — CID 102146334

IUPAC[(1S,2R,3E,5R)-1-but-3-enyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(N-methyl-S-phenylsulfonimidoyl)-2-propan-2-ylnona-3,8-dienoxy]-triethylsilane
SMILESC=CCC[C@H](O[Si](CC)(CC)CC)[C@@H](/C=C(\[C@@H](CCC=C)O[Si](C)(C)C(C)(C)C)S(=O)(=NC)c1ccccc1)C(C)C
InChIInChI=1S/C35H63NO3SSi2/c1-14-19-26-32(39-42(16-3,17-4)18-5)31(29(6)7)28-34(40(37,36-11)30-24-22-21-23-25-30)33(27-20-15-2)38-41(12,13)35(8,9)10/h14-15,21-25,28-29,31-33H,1-2,16-20,26-27H2,3-13H3/b34-28+/t31-,32-,33+,40?/m0/s1
InChIKeyCJBYFLPKMKPSCX-JFQIRFOBSA-N
MW634.13 g/mol
LogP11.01
Rot. Bonds19

About [(1S,2R,3E,5R)-1-but-3-enyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(N-methyl-S-phenylsulfonimidoyl)-2-propan-2-ylnona-3,8-dienoxy]-triethylsilane

[(1S,2R,3E,5R)-1-but-3-enyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(N-methyl-S-phenylsulfonimidoyl)-2-propan-2-ylnona-3,8-dienoxy]-triethylsilane (PubChem CID 102146334) has the molecular formula C35H63NO3SSi2 and a molecular weight of 634.13 g/mol. Its IUPAC name is [(1S,2R,3E,5R)-1-but-3-enyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(N-methyl-S-phenylsulfonimidoyl)-2-propan-2-ylnona-3,8-dienoxy]-triethylsilane.

Molecular Properties

Compound Name[(1S,2R,3E,5R)-1-but-3-enyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(N-methyl-S-phenylsulfonimidoyl)-2-propan-2-ylnona-3,8-dienoxy]-triethylsilane
PubChem CID102146334
Molecular FormulaC35H63NO3SSi2
Molecular Weight634.13 g/mol
Exact Mass633.41
IUPAC Name[(1S,2R,3E,5R)-1-but-3-enyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(N-methyl-S-phenylsulfonimidoyl)-2-propan-2-ylnona-3,8-dienoxy]-triethylsilane
SMILESC=CCC[C@H](O[Si](CC)(CC)CC)[C@@H](/C=C(\[C@@H](CCC=C)O[Si](C)(C)C(C)(C)C)S(=O)(=NC)c1ccccc1)C(C)C
InChIInChI=1S/C35H63NO3SSi2/c1-14-19-26-32(39-42(16-3,17-4)18-5)31(29(6)7)28-34(40(37,36-11)30-24-22-21-23-25-30)33(27-20-15-2)38-41(12,13)35(8,9)10/h14-15,21-25,28-29,31-33H,1-2,16-20,26-27H2,3-13H3/b34-28+/t31-,32-,33+,40?/m0/s1
InChIKeyCJBYFLPKMKPSCX-JFQIRFOBSA-N
XLogP11.01
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.13
LogP ≤ 511.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-dimethyl-[(5S,6E,8R,9S,10E)-6-(N-methyl-S-phenylsulfonimidoyl)-8-propan-2-yl-9-triethylsilyloxydodeca-1,6,10-trien-5-yl]oxysilane
CID 102146333
(3R,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-3-triethylsilyloxydec-9-en-1-ol
CID 52912234
[(5R,6S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-bis(phenylmethoxy)deca-1,9-dien-5-yl] acetate
CID 10697681
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxyhexanal
CID 139917803
(2S)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutanoyl]amino]-3-methylbutanoic acid
CID 70085517
(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpentan-2-ol
CID 67144308
tert-butyl-dimethyl-[(2S,3S)-2-methyl-1-phenylmethoxyhex-5-en-3-yl]oxysilane
CID 10969702
tert-butyl-dimethyl-(1-phenylbut-3-enoxy)silane
CID 11230810
tert-butyl N-[(E)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 10674323
tert-butyl-dimethyl-[(Z)-4-methylidene-1-phenyldec-5-en-3-yl]oxysilane
CID 11199157
(3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoct-1-en-3-ol
CID 46910423
(E,4S,5S)-4-methyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-en-1-ol
CID 11824661

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3E,5R)-1-but-3-enyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(N-methyl-S-phenylsulfonimidoyl)-2-propan-2-ylnona-3,8-dienoxy]-triethylsilane?
The IUPAC name of [(1S,2R,3E,5R)-1-but-3-enyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(N-methyl-S-phenylsulfonimidoyl)-2-propan-2-ylnona-3,8-dienoxy]-triethylsilane (CID 102146334) is [(1S,2R,3E,5R)-1-but-3-enyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(N-methyl-S-phenylsulfonimidoyl)-2-propan-2-ylnona-3,8-dienoxy]-triethylsilane.
What is the SMILES notation for [(1S,2R,3E,5R)-1-but-3-enyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(N-methyl-S-phenylsulfonimidoyl)-2-propan-2-ylnona-3,8-dienoxy]-triethylsilane?
The canonical SMILES for [(1S,2R,3E,5R)-1-but-3-enyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(N-methyl-S-phenylsulfonimidoyl)-2-propan-2-ylnona-3,8-dienoxy]-triethylsilane is C=CCC[C@H](O[Si](CC)(CC)CC)[C@@H](/C=C(\[C@@H](CCC=C)O[Si](C)(C)C(C)(C)C)S(=O)(=NC)c1ccccc1)C(C)C.
What is the InChIKey of [(1S,2R,3E,5R)-1-but-3-enyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(N-methyl-S-phenylsulfonimidoyl)-2-propan-2-ylnona-3,8-dienoxy]-triethylsilane?
The InChIKey is CJBYFLPKMKPSCX-JFQIRFOBSA-N. The full InChI is InChI=1S/C35H63NO3SSi2/c1-14-19-26-32(39-42(16-3,17-4)18-5)31(29(6)7)28-34(40(37,36-11)30-24-22-21-23-25-30)33(27-20-15-2)38-41(12,13)35(8,9)10/h14-15,21-25,28-29,31-33H,1-2,16-20,26-27H2,3-13H3/b34-28+/t31-,32-,33+,40?/m0/s1.
What are the key properties of [(1S,2R,3E,5R)-1-but-3-enyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(N-methyl-S-phenylsulfonimidoyl)-2-propan-2-ylnona-3,8-dienoxy]-triethylsilane?
[(1S,2R,3E,5R)-1-but-3-enyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(N-methyl-S-phenylsulfonimidoyl)-2-propan-2-ylnona-3,8-dienoxy]-triethylsilane has a molecular weight of 634.13 g/mol, XLogP of 11.01, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3E,5R)-1-but-3-enyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(N-methyl-S-phenylsulfonimidoyl)-2-propan-2-ylnona-3,8-dienoxy]-triethylsilane is sourced from PubChem (CID 102146334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).