(7E,9R,10S)-11-methyl-7-(N-methyl-S-phenylsulfonimidoyl)-9-propan-2-yl-10-triethylsilyloxydodeca-1,7-dien-6-one

C29H49NO3SSi — CID 175668185

IUPAC(7E,9R,10S)-11-methyl-7-(N-methyl-S-phenylsulfonimidoyl)-9-propan-2-yl-10-triethylsilyloxydodeca-1,7-dien-6-one
SMILESC=CCCCC(=O)/C(=C\[C@@H](C(C)C)[C@@H](O[Si](CC)(CC)CC)C(C)C)[S@@](=O)(=NC)c1ccccc1
InChIInChI=1S/C29H49NO3SSi/c1-10-14-16-21-27(31)28(34(32,30-9)25-19-17-15-18-20-25)22-26(23(5)6)29(24(7)8)33-35(11-2,12-3)13-4/h10,15,17-20,22-24,26,29H,1,11-14,16,21H2,2-9H3/b28-22+/t26-,29-,34+/m0/s1
InChIKeyWNQWHLVCNJHDIO-GKKGRKGDSA-N
MW519.87 g/mol
LogP8.27
Rot. Bonds16

About (7E,9R,10S)-11-methyl-7-(N-methyl-S-phenylsulfonimidoyl)-9-propan-2-yl-10-triethylsilyloxydodeca-1,7-dien-6-one

(7E,9R,10S)-11-methyl-7-(N-methyl-S-phenylsulfonimidoyl)-9-propan-2-yl-10-triethylsilyloxydodeca-1,7-dien-6-one (PubChem CID 175668185) has the molecular formula C29H49NO3SSi and a molecular weight of 519.87 g/mol. Its IUPAC name is (7E,9R,10S)-11-methyl-7-(N-methyl-S-phenylsulfonimidoyl)-9-propan-2-yl-10-triethylsilyloxydodeca-1,7-dien-6-one.

Molecular Properties

Compound Name(7E,9R,10S)-11-methyl-7-(N-methyl-S-phenylsulfonimidoyl)-9-propan-2-yl-10-triethylsilyloxydodeca-1,7-dien-6-one
PubChem CID175668185
Molecular FormulaC29H49NO3SSi
Molecular Weight519.87 g/mol
Exact Mass519.32
IUPAC Name(7E,9R,10S)-11-methyl-7-(N-methyl-S-phenylsulfonimidoyl)-9-propan-2-yl-10-triethylsilyloxydodeca-1,7-dien-6-one
SMILESC=CCCCC(=O)/C(=C\[C@@H](C(C)C)[C@@H](O[Si](CC)(CC)CC)C(C)C)[S@@](=O)(=NC)c1ccccc1
InChIInChI=1S/C29H49NO3SSi/c1-10-14-16-21-27(31)28(34(32,30-9)25-19-17-15-18-20-25)22-26(23(5)6)29(24(7)8)33-35(11-2,12-3)13-4/h10,15,17-20,22-24,26,29H,1,11-14,16,21H2,2-9H3/b28-22+/t26-,29-,34+/m0/s1
InChIKeyWNQWHLVCNJHDIO-GKKGRKGDSA-N
XLogP8.27
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.87
LogP ≤ 58.27
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(e)-1-[(r)-2-[(s)-2-methyl-1-(triethylsilyloxy)propyl]cyclohexylidene]-1-[(r)-N-methyl-S-phenyl-sulfonimidoyl]hex-5-en-2-one
CID 175668186
(e)-1-[(r)-2-[(s)-2-methyl-1-(triethylsilyloxy)propyl]cyclohexylidene}-1-[(r)-N-methyl-S-phenyl-sulfonimidoyl]hept-6-en-2-one
CID 175668187
2-[(Z,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-phenylsulfanylhex-1-enyl]cyclohex-2-en-1-one
CID 15040854
triethyl-[(Z,2S,3R)-5-(N-methyl-S-phenylsulfonimidoyl)-3-propan-2-ylpent-4-en-2-yl]oxysilane
CID 138970930
(8r,9s,e)-8-isopropyl-10-methyl-6-[(r)-N-methyl-S-phenyl-sulfonimidoyl]-9-(triethylsilyloxy)-undeca-1,6-dien-5-one
CID 175668184
triethyl-[(1Z,3R,4S)-3-methyl-1-(N-methyl-S-phenylsulfonimidoyl)octa-1,7-dien-4-yl]oxysilane
CID 102396378
(6E,8R,9S)-10-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-8-propan-2-yl-9-triethylsilyloxyundeca-1,6-dien-5-one
CID 102519827
(4R,5R,6R)-(+)-2-Benzenesulfonyl-4-(t-butyldimethylsilyloxy)-5,6-dimethyl-2-cyclohexen-1-one
CID 11036671
(4R,6R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethylcyclohex-2-en-1-one
CID 53809347
(Z,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-4-phenylsulfanylnon-4-en-3-one
CID 10938713
triethyl-[(2E,4S,5R,6E)-7-(N-methyl-S-phenylsulfonimidoyl)-5-propan-2-yldeca-2,6,9-trien-4-yl]oxysilane
CID 15942292
triethyl-[(1S,7R)-5-(N-methyl-S-phenylsulfonimidoyl)-7-propan-2-ylcyclohepta-2,5-dien-1-yl]oxysilane
CID 15942429

Frequently Asked Questions

What is the IUPAC name of (7E,9R,10S)-11-methyl-7-(N-methyl-S-phenylsulfonimidoyl)-9-propan-2-yl-10-triethylsilyloxydodeca-1,7-dien-6-one?
The IUPAC name of (7E,9R,10S)-11-methyl-7-(N-methyl-S-phenylsulfonimidoyl)-9-propan-2-yl-10-triethylsilyloxydodeca-1,7-dien-6-one (CID 175668185) is (7E,9R,10S)-11-methyl-7-(N-methyl-S-phenylsulfonimidoyl)-9-propan-2-yl-10-triethylsilyloxydodeca-1,7-dien-6-one.
What is the SMILES notation for (7E,9R,10S)-11-methyl-7-(N-methyl-S-phenylsulfonimidoyl)-9-propan-2-yl-10-triethylsilyloxydodeca-1,7-dien-6-one?
The canonical SMILES for (7E,9R,10S)-11-methyl-7-(N-methyl-S-phenylsulfonimidoyl)-9-propan-2-yl-10-triethylsilyloxydodeca-1,7-dien-6-one is C=CCCCC(=O)/C(=C\[C@@H](C(C)C)[C@@H](O[Si](CC)(CC)CC)C(C)C)[S@@](=O)(=NC)c1ccccc1.
What is the InChIKey of (7E,9R,10S)-11-methyl-7-(N-methyl-S-phenylsulfonimidoyl)-9-propan-2-yl-10-triethylsilyloxydodeca-1,7-dien-6-one?
The InChIKey is WNQWHLVCNJHDIO-GKKGRKGDSA-N. The full InChI is InChI=1S/C29H49NO3SSi/c1-10-14-16-21-27(31)28(34(32,30-9)25-19-17-15-18-20-25)22-26(23(5)6)29(24(7)8)33-35(11-2,12-3)13-4/h10,15,17-20,22-24,26,29H,1,11-14,16,21H2,2-9H3/b28-22+/t26-,29-,34+/m0/s1.
What are the key properties of (7E,9R,10S)-11-methyl-7-(N-methyl-S-phenylsulfonimidoyl)-9-propan-2-yl-10-triethylsilyloxydodeca-1,7-dien-6-one?
(7E,9R,10S)-11-methyl-7-(N-methyl-S-phenylsulfonimidoyl)-9-propan-2-yl-10-triethylsilyloxydodeca-1,7-dien-6-one has a molecular weight of 519.87 g/mol, XLogP of 8.27, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7E,9R,10S)-11-methyl-7-(N-methyl-S-phenylsulfonimidoyl)-9-propan-2-yl-10-triethylsilyloxydodeca-1,7-dien-6-one is sourced from PubChem (CID 175668185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).