(3R,5R)-3-(benzenesulfonylmethyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhexanenitrile

C30H37NO3SSi — CID 11827446

IUPAC(3R,5R)-3-(benzenesulfonylmethyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhexanenitrile
SMILESC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H](CC#N)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C30H37NO3SSi/c1-25(22-26(20-21-31)24-35(32,33)27-14-8-5-9-15-27)23-34-36(30(2,3)4,28-16-10-6-11-17-28)29-18-12-7-13-19-29/h5-19,25-26H,20,22-24H2,1-4H3/t25-,26+/m1/s1
InChIKeyTZUCVDIXIPLRPQ-FTJBHMTQSA-N
MW519.78 g/mol
LogP5.59
Rot. Bonds11

About (3R,5R)-3-(benzenesulfonylmethyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhexanenitrile

(3R,5R)-3-(benzenesulfonylmethyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhexanenitrile (PubChem CID 11827446) has the molecular formula C30H37NO3SSi and a molecular weight of 519.78 g/mol. Its IUPAC name is (3R,5R)-3-(benzenesulfonylmethyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhexanenitrile.

Molecular Properties

Compound Name(3R,5R)-3-(benzenesulfonylmethyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhexanenitrile
PubChem CID11827446
Molecular FormulaC30H37NO3SSi
Molecular Weight519.78 g/mol
Exact Mass519.23
IUPAC Name(3R,5R)-3-(benzenesulfonylmethyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhexanenitrile
SMILESC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H](CC#N)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C30H37NO3SSi/c1-25(22-26(20-21-31)24-35(32,33)27-14-8-5-9-15-27)23-34-36(30(2,3)4,28-16-10-6-11-17-28)29-18-12-7-13-19-29/h5-19,25-26H,20,22-24H2,1-4H3/t25-,26+/m1/s1
InChIKeyTZUCVDIXIPLRPQ-FTJBHMTQSA-N
XLogP5.59
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.78
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-(benzenesulfonylmethyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhexanenitrile?
The IUPAC name of (3R,5R)-3-(benzenesulfonylmethyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhexanenitrile (CID 11827446) is (3R,5R)-3-(benzenesulfonylmethyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhexanenitrile.
What is the SMILES notation for (3R,5R)-3-(benzenesulfonylmethyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhexanenitrile?
The canonical SMILES for (3R,5R)-3-(benzenesulfonylmethyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhexanenitrile is C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H](CC#N)CS(=O)(=O)c1ccccc1.
What is the InChIKey of (3R,5R)-3-(benzenesulfonylmethyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhexanenitrile?
The InChIKey is TZUCVDIXIPLRPQ-FTJBHMTQSA-N. The full InChI is InChI=1S/C30H37NO3SSi/c1-25(22-26(20-21-31)24-35(32,33)27-14-8-5-9-15-27)23-34-36(30(2,3)4,28-16-10-6-11-17-28)29-18-12-7-13-19-29/h5-19,25-26H,20,22-24H2,1-4H3/t25-,26+/m1/s1.
What are the key properties of (3R,5R)-3-(benzenesulfonylmethyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhexanenitrile?
(3R,5R)-3-(benzenesulfonylmethyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhexanenitrile has a molecular weight of 519.78 g/mol, XLogP of 5.59, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-(benzenesulfonylmethyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhexanenitrile is sourced from PubChem (CID 11827446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).