(3E,5E,7R)-7-[(2R,4R,6S)-4-(cyanomethyl)-6-phenylsulfanyloxan-2-yl]-3-methyl-2-trimethylsilyloxyocta-3,5-dienenitrile

C25H34N2O2SSi — CID 10961448

IUPAC(3E,5E,7R)-7-[(2R,4R,6S)-4-(cyanomethyl)-6-phenylsulfanyloxan-2-yl]-3-methyl-2-trimethylsilyloxyocta-3,5-dienenitrile
SMILESC/C(=C\C=C\[C@@H](C)[C@H]1C[C@@H](CC#N)C[C@H](Sc2ccccc2)O1)C(C#N)O[Si](C)(C)C
InChIInChI=1S/C25H34N2O2SSi/c1-19(10-9-11-20(2)24(18-27)29-31(3,4)5)23-16-21(14-15-26)17-25(28-23)30-22-12-7-6-8-13-22/h6-13,19,21,23-25H,14,16-17H2,1-5H3/b10-9+,20-11+/t19-,21-,23-,24?,25+/m1/s1
InChIKeyDKGFVUWKZQOSHW-VVAMQFEVSA-N
MW454.71 g/mol
LogP6.70
Rot. Bonds9

About (3E,5E,7R)-7-[(2R,4R,6S)-4-(cyanomethyl)-6-phenylsulfanyloxan-2-yl]-3-methyl-2-trimethylsilyloxyocta-3,5-dienenitrile

(3E,5E,7R)-7-[(2R,4R,6S)-4-(cyanomethyl)-6-phenylsulfanyloxan-2-yl]-3-methyl-2-trimethylsilyloxyocta-3,5-dienenitrile (PubChem CID 10961448) has the molecular formula C25H34N2O2SSi and a molecular weight of 454.71 g/mol. Its IUPAC name is (3E,5E,7R)-7-[(2R,4R,6S)-4-(cyanomethyl)-6-phenylsulfanyloxan-2-yl]-3-methyl-2-trimethylsilyloxyocta-3,5-dienenitrile.

Molecular Properties

Compound Name(3E,5E,7R)-7-[(2R,4R,6S)-4-(cyanomethyl)-6-phenylsulfanyloxan-2-yl]-3-methyl-2-trimethylsilyloxyocta-3,5-dienenitrile
PubChem CID10961448
Molecular FormulaC25H34N2O2SSi
Molecular Weight454.71 g/mol
Exact Mass454.21
IUPAC Name(3E,5E,7R)-7-[(2R,4R,6S)-4-(cyanomethyl)-6-phenylsulfanyloxan-2-yl]-3-methyl-2-trimethylsilyloxyocta-3,5-dienenitrile
SMILESC/C(=C\C=C\[C@@H](C)[C@H]1C[C@@H](CC#N)C[C@H](Sc2ccccc2)O1)C(C#N)O[Si](C)(C)C
InChIInChI=1S/C25H34N2O2SSi/c1-19(10-9-11-20(2)24(18-27)29-31(3,4)5)23-16-21(14-15-26)17-25(28-23)30-22-12-7-6-8-13-22/h6-13,19,21,23-25H,14,16-17H2,1-5H3/b10-9+,20-11+/t19-,21-,23-,24?,25+/m1/s1
InChIKeyDKGFVUWKZQOSHW-VVAMQFEVSA-N
XLogP6.70
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.71
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3E,5E,7R)-7-[(2R,4R,6S)-4-(cyanomethyl)-6-phenylsulfanyloxan-2-yl]-3-methyl-2-trimethylsilyloxyocta-3,5-dienenitrile with MolForge

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Launch Full Analysis

Related Compounds

(2S,3S,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethyl-6-phenylsulfanylhexanenitrile
CID 10938065
(3E,5E,7R)-7-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-3-methyl-2-trimethylsilyloxyocta-3,5-dienenitrile
CID 10963544
(2R,3S,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethyl-6-phenylsulfanylhexanenitrile
CID 11047492
(3E,5E,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,4R,6S)-4-(cyanomethyl)-6-phenylsulfanyloxan-2-yl]-3-methylocta-3,5-dienenitrile
CID 15336978
[(2R)-2-[(2S,5S,6R)-5-methyl-6-phenylsulfanyloxan-2-yl]propoxy]-tri(propan-2-yl)silane
CID 72198925
(2S,3S,4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethyl-6-phenylsulfanylhexanenitrile
CID 101994295
(2R,3S,4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethyl-6-phenylsulfanylhexanenitrile
CID 101994296

Frequently Asked Questions

What is the IUPAC name of (3E,5E,7R)-7-[(2R,4R,6S)-4-(cyanomethyl)-6-phenylsulfanyloxan-2-yl]-3-methyl-2-trimethylsilyloxyocta-3,5-dienenitrile?
The IUPAC name of (3E,5E,7R)-7-[(2R,4R,6S)-4-(cyanomethyl)-6-phenylsulfanyloxan-2-yl]-3-methyl-2-trimethylsilyloxyocta-3,5-dienenitrile (CID 10961448) is (3E,5E,7R)-7-[(2R,4R,6S)-4-(cyanomethyl)-6-phenylsulfanyloxan-2-yl]-3-methyl-2-trimethylsilyloxyocta-3,5-dienenitrile.
What is the SMILES notation for (3E,5E,7R)-7-[(2R,4R,6S)-4-(cyanomethyl)-6-phenylsulfanyloxan-2-yl]-3-methyl-2-trimethylsilyloxyocta-3,5-dienenitrile?
The canonical SMILES for (3E,5E,7R)-7-[(2R,4R,6S)-4-(cyanomethyl)-6-phenylsulfanyloxan-2-yl]-3-methyl-2-trimethylsilyloxyocta-3,5-dienenitrile is C/C(=C\C=C\[C@@H](C)[C@H]1C[C@@H](CC#N)C[C@H](Sc2ccccc2)O1)C(C#N)O[Si](C)(C)C.
What is the InChIKey of (3E,5E,7R)-7-[(2R,4R,6S)-4-(cyanomethyl)-6-phenylsulfanyloxan-2-yl]-3-methyl-2-trimethylsilyloxyocta-3,5-dienenitrile?
The InChIKey is DKGFVUWKZQOSHW-VVAMQFEVSA-N. The full InChI is InChI=1S/C25H34N2O2SSi/c1-19(10-9-11-20(2)24(18-27)29-31(3,4)5)23-16-21(14-15-26)17-25(28-23)30-22-12-7-6-8-13-22/h6-13,19,21,23-25H,14,16-17H2,1-5H3/b10-9+,20-11+/t19-,21-,23-,24?,25+/m1/s1.
What are the key properties of (3E,5E,7R)-7-[(2R,4R,6S)-4-(cyanomethyl)-6-phenylsulfanyloxan-2-yl]-3-methyl-2-trimethylsilyloxyocta-3,5-dienenitrile?
(3E,5E,7R)-7-[(2R,4R,6S)-4-(cyanomethyl)-6-phenylsulfanyloxan-2-yl]-3-methyl-2-trimethylsilyloxyocta-3,5-dienenitrile has a molecular weight of 454.71 g/mol, XLogP of 6.70, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7R)-7-[(2R,4R,6S)-4-(cyanomethyl)-6-phenylsulfanyloxan-2-yl]-3-methyl-2-trimethylsilyloxyocta-3,5-dienenitrile is sourced from PubChem (CID 10961448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).