(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

C41H55NO3SSi2 — CID 10963544

IUPAC(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
SMILESC/C(=C\C=C\[C@@H](C)[C@H]1C[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](Sc2ccccc2)O1)C(C#N)O[Si](C)(C)C
InChIInChI=1S/C41H55NO3SSi2/c1-32(19-18-20-33(2)39(31-42)45-47(6,7)8)38-29-34(30-40(44-38)46-35-21-12-9-13-22-35)27-28-43-48(41(3,4)5,36-23-14-10-15-24-36)37-25-16-11-17-26-37/h9-26,32,34,38-40H,27-30H2,1-8H3/b19-18+,33-20+/t32-,34-,38-,39?,40+/m1/s1
InChIKeyWMXRUSAABJBSIO-HILSBQNISA-N
MW698.13 g/mol
LogP9.75
Rot. Bonds14

About (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

(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 (PubChem CID 10963544) has the molecular formula C41H55NO3SSi2 and a molecular weight of 698.13 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10963544
Molecular FormulaC41H55NO3SSi2
Molecular Weight698.13 g/mol
Exact Mass697.34
IUPAC Name(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
SMILESC/C(=C\C=C\[C@@H](C)[C@H]1C[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](Sc2ccccc2)O1)C(C#N)O[Si](C)(C)C
InChIInChI=1S/C41H55NO3SSi2/c1-32(19-18-20-33(2)39(31-42)45-47(6,7)8)38-29-34(30-40(44-38)46-35-21-12-9-13-22-35)27-28-43-48(41(3,4)5,36-23-14-10-15-24-36)37-25-16-11-17-26-37/h9-26,32,34,38-40H,27-30H2,1-8H3/b19-18+,33-20+/t32-,34-,38-,39?,40+/m1/s1
InChIKeyWMXRUSAABJBSIO-HILSBQNISA-N
XLogP9.75
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.13
LogP ≤ 59.75
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-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-3-methyl-2-trimethylsilyloxyocta-3,5-dienenitrile with MolForge

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Related Compounds

tert-butyl-[2-[(2R,4R,6S)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-phenylsulfanyloxan-4-yl]ethoxy]-diphenylsilane
CID 10941319
(3E,5E,7R)-7-[(2R,4R,6S)-4-(cyanomethyl)-6-phenylsulfanyloxan-2-yl]-3-methyl-2-trimethylsilyloxyocta-3,5-dienenitrile
CID 10961448
(2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dien-1-ol
CID 11114673
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(=C\C=C\[C@@H](C)[C@H]1C[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)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-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-3-methyl-2-trimethylsilyloxyocta-3,5-dienenitrile?
The InChIKey is WMXRUSAABJBSIO-HILSBQNISA-N. The full InChI is InChI=1S/C41H55NO3SSi2/c1-32(19-18-20-33(2)39(31-42)45-47(6,7)8)38-29-34(30-40(44-38)46-35-21-12-9-13-22-35)27-28-43-48(41(3,4)5,36-23-14-10-15-24-36)37-25-16-11-17-26-37/h9-26,32,34,38-40H,27-30H2,1-8H3/b19-18+,33-20+/t32-,34-,38-,39?,40+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 698.13 g/mol, XLogP of 9.75, 14 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-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-3-methyl-2-trimethylsilyloxyocta-3,5-dienenitrile is sourced from PubChem (CID 10963544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).