(Z,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-6-(N-methyl-S-phenylsulfonimidoyl)hex-5-en-3-ol

C30H39NO3SSi — CID 10720794

IUPAC(Z,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-6-(N-methyl-S-phenylsulfonimidoyl)hex-5-en-3-ol
SMILESCN=S(=O)(/C=C\[C@@H](C)[C@@H](O)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1ccccc1
InChIInChI=1S/C30H39NO3SSi/c1-25(22-24-35(33,31-5)26-15-9-6-10-16-26)29(32)21-23-34-36(30(2,3)4,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6-20,22,24-25,29,32H,21,23H2,1-5H3/b24-22-/t25-,29+,35?/m1/s1
InChIKeyKLZMTVWEBYZMME-JEIJPHQJSA-N
MW521.80 g/mol
LogP5.62
Rot. Bonds10

About (Z,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-6-(N-methyl-S-phenylsulfonimidoyl)hex-5-en-3-ol

(Z,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-6-(N-methyl-S-phenylsulfonimidoyl)hex-5-en-3-ol (PubChem CID 10720794) has the molecular formula C30H39NO3SSi and a molecular weight of 521.80 g/mol. Its IUPAC name is (Z,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-6-(N-methyl-S-phenylsulfonimidoyl)hex-5-en-3-ol.

Molecular Properties

Compound Name(Z,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-6-(N-methyl-S-phenylsulfonimidoyl)hex-5-en-3-ol
PubChem CID10720794
Molecular FormulaC30H39NO3SSi
Molecular Weight521.80 g/mol
Exact Mass521.24
IUPAC Name(Z,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-6-(N-methyl-S-phenylsulfonimidoyl)hex-5-en-3-ol
SMILESCN=S(=O)(/C=C\[C@@H](C)[C@@H](O)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1ccccc1
InChIInChI=1S/C30H39NO3SSi/c1-25(22-24-35(33,31-5)26-15-9-6-10-16-26)29(32)21-23-34-36(30(2,3)4,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6-20,22,24-25,29,32H,21,23H2,1-5H3/b24-22-/t25-,29+,35?/m1/s1
InChIKeyKLZMTVWEBYZMME-JEIJPHQJSA-N
XLogP5.62
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.80
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S)-2-bromo-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-[(S)-phenylsulfinyl]pentan-3-ol
CID 11114419
(2R,3R,4S)-2-bromo-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-[(R)-phenylsulfinyl]pentan-3-ol
CID 11734407
(2R)-1-[N-[tert-butyl(diphenyl)silyl]-S-phenylsulfonimidoyl]butan-2-ol
CID 25038737
(2S)-1-[N-[tert-butyl(diphenyl)silyl]-S-phenylsulfonimidoyl]butan-2-ol
CID 25038738
(2R)-1-[N-[tert-butyl(diphenyl)silyl]-S-phenylsulfonimidoyl]-3-methylbutan-2-ol
CID 25038741
(2S)-1-[N-[tert-butyl(diphenyl)silyl]-S-phenylsulfonimidoyl]-3-methylbutan-2-ol
CID 25038742
(2R,3S,4S)-2-bromo-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-[(R)-phenylsulfinyl]pentan-3-ol
CID 134933822
(2R,3S,4S)-2-bromo-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-[(S)-phenylsulfinyl]pentan-3-ol
CID 134934763
triethyl-[(Z,2S,3R)-5-(N-methyl-S-phenylsulfonimidoyl)-3-propan-2-ylpent-4-en-2-yl]oxysilane
CID 138970930
(Z,3S,4R)-6-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-5-en-3-ol
CID 10696994
(4S,5R,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-ol
CID 11060415
triethyl-[(1Z,3R,4S)-3-methyl-1-(N-methyl-S-phenylsulfonimidoyl)octa-1,7-dien-4-yl]oxysilane
CID 102396378

Frequently Asked Questions

What is the IUPAC name of (Z,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-6-(N-methyl-S-phenylsulfonimidoyl)hex-5-en-3-ol?
The IUPAC name of (Z,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-6-(N-methyl-S-phenylsulfonimidoyl)hex-5-en-3-ol (CID 10720794) is (Z,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-6-(N-methyl-S-phenylsulfonimidoyl)hex-5-en-3-ol.
What is the SMILES notation for (Z,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-6-(N-methyl-S-phenylsulfonimidoyl)hex-5-en-3-ol?
The canonical SMILES for (Z,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-6-(N-methyl-S-phenylsulfonimidoyl)hex-5-en-3-ol is CN=S(=O)(/C=C\[C@@H](C)[C@@H](O)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1ccccc1.
What is the InChIKey of (Z,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-6-(N-methyl-S-phenylsulfonimidoyl)hex-5-en-3-ol?
The InChIKey is KLZMTVWEBYZMME-JEIJPHQJSA-N. The full InChI is InChI=1S/C30H39NO3SSi/c1-25(22-24-35(33,31-5)26-15-9-6-10-16-26)29(32)21-23-34-36(30(2,3)4,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6-20,22,24-25,29,32H,21,23H2,1-5H3/b24-22-/t25-,29+,35?/m1/s1.
What are the key properties of (Z,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-6-(N-methyl-S-phenylsulfonimidoyl)hex-5-en-3-ol?
(Z,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-6-(N-methyl-S-phenylsulfonimidoyl)hex-5-en-3-ol has a molecular weight of 521.80 g/mol, XLogP of 5.62, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-6-(N-methyl-S-phenylsulfonimidoyl)hex-5-en-3-ol is sourced from PubChem (CID 10720794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).