(NE,S)-N-[(2R,3E,5S,6E,10S,11R)-5-methoxy-11-[(4-methoxyphenyl)methoxy]-2,6,10-trimethyl-2-trimethylsilyloxydodeca-3,6-dienylidene]-2-methylpropane-2-sulfinamide

C31H53NO5SSi — CID 134962314

IUPAC(NE,S)-N-[(2R,3E,5S,6E,10S,11R)-5-methoxy-11-[(4-methoxyphenyl)methoxy]-2,6,10-trimethyl-2-trimethylsilyloxydodeca-3,6-dienylidene]-2-methylpropane-2-sulfinamide
SMILESCOc1ccc(CO[C@H](C)[C@@H](C)CC/C=C(\C)[C@H](/C=C/[C@](C)(/C=N/[S@@](=O)C(C)(C)C)O[Si](C)(C)C)OC)cc1
InChIInChI=1S/C31H53NO5SSi/c1-24(26(3)36-22-27-16-18-28(34-8)19-17-27)14-13-15-25(2)29(35-9)20-21-31(7,37-39(10,11)12)23-32-38(33)30(4,5)6/h15-21,23-24,26,29H,13-14,22H2,1-12H3/b21-20+,25-15+,32-23+/t24-,26+,29-,31+,38-/m0/s1
InChIKeyAQYLFWRZBPHLGL-PONYHQERSA-N
MW579.92 g/mol
LogP7.68
Rot. Bonds16

About (NE,S)-N-[(2R,3E,5S,6E,10S,11R)-5-methoxy-11-[(4-methoxyphenyl)methoxy]-2,6,10-trimethyl-2-trimethylsilyloxydodeca-3,6-dienylidene]-2-methylpropane-2-sulfinamide

(NE,S)-N-[(2R,3E,5S,6E,10S,11R)-5-methoxy-11-[(4-methoxyphenyl)methoxy]-2,6,10-trimethyl-2-trimethylsilyloxydodeca-3,6-dienylidene]-2-methylpropane-2-sulfinamide (PubChem CID 134962314) has the molecular formula C31H53NO5SSi and a molecular weight of 579.92 g/mol. Its IUPAC name is (NE,S)-N-[(2R,3E,5S,6E,10S,11R)-5-methoxy-11-[(4-methoxyphenyl)methoxy]-2,6,10-trimethyl-2-trimethylsilyloxydodeca-3,6-dienylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,S)-N-[(2R,3E,5S,6E,10S,11R)-5-methoxy-11-[(4-methoxyphenyl)methoxy]-2,6,10-trimethyl-2-trimethylsilyloxydodeca-3,6-dienylidene]-2-methylpropane-2-sulfinamide
PubChem CID134962314
Molecular FormulaC31H53NO5SSi
Molecular Weight579.92 g/mol
Exact Mass579.34
IUPAC Name(NE,S)-N-[(2R,3E,5S,6E,10S,11R)-5-methoxy-11-[(4-methoxyphenyl)methoxy]-2,6,10-trimethyl-2-trimethylsilyloxydodeca-3,6-dienylidene]-2-methylpropane-2-sulfinamide
SMILESCOc1ccc(CO[C@H](C)[C@@H](C)CC/C=C(\C)[C@H](/C=C/[C@](C)(/C=N/[S@@](=O)C(C)(C)C)O[Si](C)(C)C)OC)cc1
InChIInChI=1S/C31H53NO5SSi/c1-24(26(3)36-22-27-16-18-28(34-8)19-17-27)14-13-15-25(2)29(35-9)20-21-31(7,37-39(10,11)12)23-32-38(33)30(4,5)6/h15-21,23-24,26,29H,13-14,22H2,1-12H3/b21-20+,25-15+,32-23+/t24-,26+,29-,31+,38-/m0/s1
InChIKeyAQYLFWRZBPHLGL-PONYHQERSA-N
XLogP7.68
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.92
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (NE,S)-N-[(2R,3E,5S,6E,10S,11R)-5-methoxy-11-[(4-methoxyphenyl)methoxy]-2,6,10-trimethyl-2-trimethylsilyloxydodeca-3,6-dienylidene]-2-methylpropane-2-sulfinamide with MolForge

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Related Compounds

(NE,S)-N-[(2S)-4-chloro-2-[(4-methoxyphenyl)methoxy]butylidene]-2-methylpropane-2-sulfinamide
CID 46845709
(E,2R,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enal
CID 11750897
(3S,4S,7E,9E,11R,12S)-3-methoxy-11-[(4-methoxyphenyl)methoxy]-8,12-dimethyl-13-(2-trimethylsilylethylsulfanyl)trideca-1,7,9-trien-4-ol
CID 54752551
[(2S,3R)-3-[(4-methoxyphenyl)methoxy]-2-methylbutyl] 4-methylbenzenesulfonate
CID 134962077
but-3-enyl (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-2-enoate
CID 142724537
(S)-2-methyl-N-[(2S)-2-phenylmethoxypropylidene]propane-2-sulfinamide
CID 129053217
(3S,4R)-3-amino-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]pentanenitrile
CID 102094659
(2R,3R)-2-[(4-methoxyphenyl)methoxy]-7-methyloct-6-ene-1,3-diol
CID 71425675
(E)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-7-methyloct-3-ene-2,5-dione
CID 101151252
tert-butyl-[(3S,4S,5E)-7-[(4-methoxyphenyl)methoxy]-3,5-dimethylhepta-1,5-dien-4-yl]oxy-dimethylsilane
CID 66938059
(3R,4S)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-bis[(4-methoxyphenyl)methoxy]hexan-2-one
CID 25191553
(3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one
CID 52920734

Frequently Asked Questions

What is the IUPAC name of (NE,S)-N-[(2R,3E,5S,6E,10S,11R)-5-methoxy-11-[(4-methoxyphenyl)methoxy]-2,6,10-trimethyl-2-trimethylsilyloxydodeca-3,6-dienylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,S)-N-[(2R,3E,5S,6E,10S,11R)-5-methoxy-11-[(4-methoxyphenyl)methoxy]-2,6,10-trimethyl-2-trimethylsilyloxydodeca-3,6-dienylidene]-2-methylpropane-2-sulfinamide (CID 134962314) is (NE,S)-N-[(2R,3E,5S,6E,10S,11R)-5-methoxy-11-[(4-methoxyphenyl)methoxy]-2,6,10-trimethyl-2-trimethylsilyloxydodeca-3,6-dienylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,S)-N-[(2R,3E,5S,6E,10S,11R)-5-methoxy-11-[(4-methoxyphenyl)methoxy]-2,6,10-trimethyl-2-trimethylsilyloxydodeca-3,6-dienylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,S)-N-[(2R,3E,5S,6E,10S,11R)-5-methoxy-11-[(4-methoxyphenyl)methoxy]-2,6,10-trimethyl-2-trimethylsilyloxydodeca-3,6-dienylidene]-2-methylpropane-2-sulfinamide is COc1ccc(CO[C@H](C)[C@@H](C)CC/C=C(\C)[C@H](/C=C/[C@](C)(/C=N/[S@@](=O)C(C)(C)C)O[Si](C)(C)C)OC)cc1.
What is the InChIKey of (NE,S)-N-[(2R,3E,5S,6E,10S,11R)-5-methoxy-11-[(4-methoxyphenyl)methoxy]-2,6,10-trimethyl-2-trimethylsilyloxydodeca-3,6-dienylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is AQYLFWRZBPHLGL-PONYHQERSA-N. The full InChI is InChI=1S/C31H53NO5SSi/c1-24(26(3)36-22-27-16-18-28(34-8)19-17-27)14-13-15-25(2)29(35-9)20-21-31(7,37-39(10,11)12)23-32-38(33)30(4,5)6/h15-21,23-24,26,29H,13-14,22H2,1-12H3/b21-20+,25-15+,32-23+/t24-,26+,29-,31+,38-/m0/s1.
What are the key properties of (NE,S)-N-[(2R,3E,5S,6E,10S,11R)-5-methoxy-11-[(4-methoxyphenyl)methoxy]-2,6,10-trimethyl-2-trimethylsilyloxydodeca-3,6-dienylidene]-2-methylpropane-2-sulfinamide?
(NE,S)-N-[(2R,3E,5S,6E,10S,11R)-5-methoxy-11-[(4-methoxyphenyl)methoxy]-2,6,10-trimethyl-2-trimethylsilyloxydodeca-3,6-dienylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 579.92 g/mol, XLogP of 7.68, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,S)-N-[(2R,3E,5S,6E,10S,11R)-5-methoxy-11-[(4-methoxyphenyl)methoxy]-2,6,10-trimethyl-2-trimethylsilyloxydodeca-3,6-dienylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 134962314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).