tert-butyl-[(2S,3R)-2-ethynyl-4,4-dimethyl-2-[(3R)-5-trimethylsilylpent-1-en-4-yn-3-yl]oxyoxolan-3-yl]oxy-diphenylsilane

C32H42O3Si2 — CID 101090282

IUPACtert-butyl-[(2S,3R)-2-ethynyl-4,4-dimethyl-2-[(3R)-5-trimethylsilylpent-1-en-4-yn-3-yl]oxyoxolan-3-yl]oxy-diphenylsilane
SMILESC#C[C@@]1(O[C@@H](C#C[Si](C)(C)C)C=C)OCC(C)(C)[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C32H42O3Si2/c1-11-26(23-24-36(8,9)10)34-32(12-2)29(31(6,7)25-33-32)35-37(30(3,4)5,27-19-15-13-16-20-27)28-21-17-14-18-22-28/h2,11,13-22,26,29H,1,25H2,3-10H3/t26-,29-,32+/m1/s1
InChIKeyPGJYDANDFDKIDP-LIUITUQLSA-N
MW530.86 g/mol
LogP5.77
Rot. Bonds7

About tert-butyl-[(2S,3R)-2-ethynyl-4,4-dimethyl-2-[(3R)-5-trimethylsilylpent-1-en-4-yn-3-yl]oxyoxolan-3-yl]oxy-diphenylsilane

tert-butyl-[(2S,3R)-2-ethynyl-4,4-dimethyl-2-[(3R)-5-trimethylsilylpent-1-en-4-yn-3-yl]oxyoxolan-3-yl]oxy-diphenylsilane (PubChem CID 101090282) has the molecular formula C32H42O3Si2 and a molecular weight of 530.86 g/mol. Its IUPAC name is tert-butyl-[(2S,3R)-2-ethynyl-4,4-dimethyl-2-[(3R)-5-trimethylsilylpent-1-en-4-yn-3-yl]oxyoxolan-3-yl]oxy-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(2S,3R)-2-ethynyl-4,4-dimethyl-2-[(3R)-5-trimethylsilylpent-1-en-4-yn-3-yl]oxyoxolan-3-yl]oxy-diphenylsilane
PubChem CID101090282
Molecular FormulaC32H42O3Si2
Molecular Weight530.86 g/mol
Exact Mass530.27
IUPAC Nametert-butyl-[(2S,3R)-2-ethynyl-4,4-dimethyl-2-[(3R)-5-trimethylsilylpent-1-en-4-yn-3-yl]oxyoxolan-3-yl]oxy-diphenylsilane
SMILESC#C[C@@]1(O[C@@H](C#C[Si](C)(C)C)C=C)OCC(C)(C)[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C32H42O3Si2/c1-11-26(23-24-36(8,9)10)34-32(12-2)29(31(6,7)25-33-32)35-37(30(3,4)5,27-19-15-13-16-20-27)28-21-17-14-18-22-28/h2,11,13-22,26,29H,1,25H2,3-10H3/t26-,29-,32+/m1/s1
InChIKeyPGJYDANDFDKIDP-LIUITUQLSA-N
XLogP5.77
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.86
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S,3R)-2-ethynyl-4,4-dimethyl-2-[(3R)-5-trimethylsilylpent-1-en-4-yn-3-yl]oxyoxolan-3-yl]oxy-diphenylsilane?
The IUPAC name of tert-butyl-[(2S,3R)-2-ethynyl-4,4-dimethyl-2-[(3R)-5-trimethylsilylpent-1-en-4-yn-3-yl]oxyoxolan-3-yl]oxy-diphenylsilane (CID 101090282) is tert-butyl-[(2S,3R)-2-ethynyl-4,4-dimethyl-2-[(3R)-5-trimethylsilylpent-1-en-4-yn-3-yl]oxyoxolan-3-yl]oxy-diphenylsilane.
What is the SMILES notation for tert-butyl-[(2S,3R)-2-ethynyl-4,4-dimethyl-2-[(3R)-5-trimethylsilylpent-1-en-4-yn-3-yl]oxyoxolan-3-yl]oxy-diphenylsilane?
The canonical SMILES for tert-butyl-[(2S,3R)-2-ethynyl-4,4-dimethyl-2-[(3R)-5-trimethylsilylpent-1-en-4-yn-3-yl]oxyoxolan-3-yl]oxy-diphenylsilane is C#C[C@@]1(O[C@@H](C#C[Si](C)(C)C)C=C)OCC(C)(C)[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2S,3R)-2-ethynyl-4,4-dimethyl-2-[(3R)-5-trimethylsilylpent-1-en-4-yn-3-yl]oxyoxolan-3-yl]oxy-diphenylsilane?
The InChIKey is PGJYDANDFDKIDP-LIUITUQLSA-N. The full InChI is InChI=1S/C32H42O3Si2/c1-11-26(23-24-36(8,9)10)34-32(12-2)29(31(6,7)25-33-32)35-37(30(3,4)5,27-19-15-13-16-20-27)28-21-17-14-18-22-28/h2,11,13-22,26,29H,1,25H2,3-10H3/t26-,29-,32+/m1/s1.
What are the key properties of tert-butyl-[(2S,3R)-2-ethynyl-4,4-dimethyl-2-[(3R)-5-trimethylsilylpent-1-en-4-yn-3-yl]oxyoxolan-3-yl]oxy-diphenylsilane?
tert-butyl-[(2S,3R)-2-ethynyl-4,4-dimethyl-2-[(3R)-5-trimethylsilylpent-1-en-4-yn-3-yl]oxyoxolan-3-yl]oxy-diphenylsilane has a molecular weight of 530.86 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S,3R)-2-ethynyl-4,4-dimethyl-2-[(3R)-5-trimethylsilylpent-1-en-4-yn-3-yl]oxyoxolan-3-yl]oxy-diphenylsilane is sourced from PubChem (CID 101090282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).