2-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-[2-[(2R,3R)-3-[2-[(2R,3R)-3-[2-[(2S,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyanopropyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]butanenitrile

C38H68N2O6Si2 — CID 71725635

IUPAC2-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-[2-[(2R,3R)-3-[2-[(2R,3R)-3-[2-[(2S,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyanopropyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]butanenitrile
SMILESCC(C)(C)[Si](C)(C)OC(C#N)CC[C@]1(C)O[C@H]1CC[C@@]1(C)O[C@@H]1CC[C@H]1O[C@]1(C)CC[C@@H]1O[C@@]1(C)CCC(C#N)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H68N2O6Si2/c1-33(2,3)47(11,12)45-27(25-39)17-21-35(7)31(43-35)19-23-37(9)29(41-37)15-16-30-38(10,42-30)24-20-32-36(8,44-32)22-18-28(26-40)46-48(13,14)34(4,5)6/h27-32H,15-24H2,1-14H3/t27?,28?,29-,30-,31+,32+,35+,36+,37-,38-/m1/s1
InChIKeyOWXKANWREJRINW-IXMBRGGTSA-N
MW705.14 g/mol
LogP9.35
Rot. Bonds19

About 2-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-[2-[(2R,3R)-3-[2-[(2R,3R)-3-[2-[(2S,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyanopropyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]butanenitrile

2-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-[2-[(2R,3R)-3-[2-[(2R,3R)-3-[2-[(2S,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyanopropyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]butanenitrile (PubChem CID 71725635) has the molecular formula C38H68N2O6Si2 and a molecular weight of 705.14 g/mol. Its IUPAC name is 2-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-[2-[(2R,3R)-3-[2-[(2R,3R)-3-[2-[(2S,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyanopropyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]butanenitrile.

Molecular Properties

Compound Name2-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-[2-[(2R,3R)-3-[2-[(2R,3R)-3-[2-[(2S,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyanopropyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]butanenitrile
PubChem CID71725635
Molecular FormulaC38H68N2O6Si2
Molecular Weight705.14 g/mol
Exact Mass704.46
IUPAC Name2-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-[2-[(2R,3R)-3-[2-[(2R,3R)-3-[2-[(2S,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyanopropyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]butanenitrile
SMILESCC(C)(C)[Si](C)(C)OC(C#N)CC[C@]1(C)O[C@H]1CC[C@@]1(C)O[C@@H]1CC[C@H]1O[C@]1(C)CC[C@@H]1O[C@@]1(C)CCC(C#N)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H68N2O6Si2/c1-33(2,3)47(11,12)45-27(25-39)17-21-35(7)31(43-35)19-23-37(9)29(41-37)15-16-30-38(10,42-30)24-20-32-36(8,44-32)22-18-28(26-40)46-48(13,14)34(4,5)6/h27-32H,15-24H2,1-14H3/t27?,28?,29-,30-,31+,32+,35+,36+,37-,38-/m1/s1
InChIKeyOWXKANWREJRINW-IXMBRGGTSA-N
XLogP9.35
TPSA116.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.14
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-[2-[(2R,3R)-3-[2-[(2R,3R)-3-[2-[(2S,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyanopropyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-[2-[(2R,3R)-3-[2-[(2R,3R)-3-[2-[(2S,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyanopropyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]butanenitrile?
The IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-[2-[(2R,3R)-3-[2-[(2R,3R)-3-[2-[(2S,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyanopropyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]butanenitrile (CID 71725635) is 2-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-[2-[(2R,3R)-3-[2-[(2R,3R)-3-[2-[(2S,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyanopropyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]butanenitrile.
What is the SMILES notation for 2-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-[2-[(2R,3R)-3-[2-[(2R,3R)-3-[2-[(2S,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyanopropyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]butanenitrile?
The canonical SMILES for 2-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-[2-[(2R,3R)-3-[2-[(2R,3R)-3-[2-[(2S,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyanopropyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]butanenitrile is CC(C)(C)[Si](C)(C)OC(C#N)CC[C@]1(C)O[C@H]1CC[C@@]1(C)O[C@@H]1CC[C@H]1O[C@]1(C)CC[C@@H]1O[C@@]1(C)CCC(C#N)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-[2-[(2R,3R)-3-[2-[(2R,3R)-3-[2-[(2S,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyanopropyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]butanenitrile?
The InChIKey is OWXKANWREJRINW-IXMBRGGTSA-N. The full InChI is InChI=1S/C38H68N2O6Si2/c1-33(2,3)47(11,12)45-27(25-39)17-21-35(7)31(43-35)19-23-37(9)29(41-37)15-16-30-38(10,42-30)24-20-32-36(8,44-32)22-18-28(26-40)46-48(13,14)34(4,5)6/h27-32H,15-24H2,1-14H3/t27?,28?,29-,30-,31+,32+,35+,36+,37-,38-/m1/s1.
What are the key properties of 2-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-[2-[(2R,3R)-3-[2-[(2R,3R)-3-[2-[(2S,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyanopropyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]butanenitrile?
2-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-[2-[(2R,3R)-3-[2-[(2R,3R)-3-[2-[(2S,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyanopropyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]butanenitrile has a molecular weight of 705.14 g/mol, XLogP of 9.35, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-[2-[(2R,3R)-3-[2-[(2R,3R)-3-[2-[(2S,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyanopropyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]butanenitrile is sourced from PubChem (CID 71725635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).