tert-butyl-[(2S)-2-(2-isocyanoethyl)-4-methylidenehexoxy]-diphenylsilane

C26H35NOSi — CID 58905596

IUPACtert-butyl-[(2S)-2-(2-isocyanoethyl)-4-methylidenehexoxy]-diphenylsilane
SMILES[C-]#[N+]CC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC(=C)CC
InChIInChI=1S/C26H35NOSi/c1-7-22(2)20-23(18-19-27-6)21-28-29(26(3,4)5,24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-17,23H,2,7,18-21H2,1,3-5H3/t23-/m1/s1
InChIKeyXRMNYDODARBHJS-HSZRJFAPSA-N
MW405.66 g/mol
LogP5.84
Rot. Bonds10

About tert-butyl-[(2S)-2-(2-isocyanoethyl)-4-methylidenehexoxy]-diphenylsilane

tert-butyl-[(2S)-2-(2-isocyanoethyl)-4-methylidenehexoxy]-diphenylsilane (PubChem CID 58905596) has the molecular formula C26H35NOSi and a molecular weight of 405.66 g/mol. Its IUPAC name is tert-butyl-[(2S)-2-(2-isocyanoethyl)-4-methylidenehexoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(2S)-2-(2-isocyanoethyl)-4-methylidenehexoxy]-diphenylsilane
PubChem CID58905596
Molecular FormulaC26H35NOSi
Molecular Weight405.66 g/mol
Exact Mass405.25
IUPAC Nametert-butyl-[(2S)-2-(2-isocyanoethyl)-4-methylidenehexoxy]-diphenylsilane
SMILES[C-]#[N+]CC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC(=C)CC
InChIInChI=1S/C26H35NOSi/c1-7-22(2)20-23(18-19-27-6)21-28-29(26(3,4)5,24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-17,23H,2,7,18-21H2,1,3-5H3/t23-/m1/s1
InChIKeyXRMNYDODARBHJS-HSZRJFAPSA-N
XLogP5.84
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.66
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-2-(2-isocyanoethyl)-4-methylidenehexoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[(2S)-2-(2-isocyanoethyl)-4-methylidenehexoxy]-diphenylsilane (CID 58905596) is tert-butyl-[(2S)-2-(2-isocyanoethyl)-4-methylidenehexoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[(2S)-2-(2-isocyanoethyl)-4-methylidenehexoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[(2S)-2-(2-isocyanoethyl)-4-methylidenehexoxy]-diphenylsilane is [C-]#[N+]CC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC(=C)CC.
What is the InChIKey of tert-butyl-[(2S)-2-(2-isocyanoethyl)-4-methylidenehexoxy]-diphenylsilane?
The InChIKey is XRMNYDODARBHJS-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H35NOSi/c1-7-22(2)20-23(18-19-27-6)21-28-29(26(3,4)5,24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-17,23H,2,7,18-21H2,1,3-5H3/t23-/m1/s1.
What are the key properties of tert-butyl-[(2S)-2-(2-isocyanoethyl)-4-methylidenehexoxy]-diphenylsilane?
tert-butyl-[(2S)-2-(2-isocyanoethyl)-4-methylidenehexoxy]-diphenylsilane has a molecular weight of 405.66 g/mol, XLogP of 5.84, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-2-(2-isocyanoethyl)-4-methylidenehexoxy]-diphenylsilane is sourced from PubChem (CID 58905596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).