tert-butyl-[(1S,3S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethynyl-3-triethylsilyloxyhept-6-enoxy]-dimethylsilane

C28H52O4Si2 — CID 101154481

IUPACtert-butyl-[(1S,3S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethynyl-3-triethylsilyloxyhept-6-enoxy]-dimethylsilane
SMILESC#C[C@](CCC=C)(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@@H]1C=C)O[Si](CC)(CC)CC
InChIInChI=1S/C28H52O4Si2/c1-14-20-21-28(16-3,32-34(17-4,18-5)19-6)22-24(31-33(12,13)26(7,8)9)25-23(15-2)29-27(10,11)30-25/h3,14-15,23-25H,1-2,17-22H2,4-13H3/t23-,24+,25-,28+/m1/s1
InChIKeySHLIKKWLJYPKKZ-JHXDXHAQSA-N
MW508.89 g/mol
LogP7.83
Rot. Bonds14

About tert-butyl-[(1S,3S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethynyl-3-triethylsilyloxyhept-6-enoxy]-dimethylsilane

tert-butyl-[(1S,3S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethynyl-3-triethylsilyloxyhept-6-enoxy]-dimethylsilane (PubChem CID 101154481) has the molecular formula C28H52O4Si2 and a molecular weight of 508.89 g/mol. Its IUPAC name is tert-butyl-[(1S,3S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethynyl-3-triethylsilyloxyhept-6-enoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(1S,3S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethynyl-3-triethylsilyloxyhept-6-enoxy]-dimethylsilane
PubChem CID101154481
Molecular FormulaC28H52O4Si2
Molecular Weight508.89 g/mol
Exact Mass508.34
IUPAC Nametert-butyl-[(1S,3S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethynyl-3-triethylsilyloxyhept-6-enoxy]-dimethylsilane
SMILESC#C[C@](CCC=C)(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@@H]1C=C)O[Si](CC)(CC)CC
InChIInChI=1S/C28H52O4Si2/c1-14-20-21-28(16-3,32-34(17-4,18-5)19-6)22-24(31-33(12,13)26(7,8)9)25-23(15-2)29-27(10,11)30-25/h3,14-15,23-25H,1-2,17-22H2,4-13H3/t23-,24+,25-,28+/m1/s1
InChIKeySHLIKKWLJYPKKZ-JHXDXHAQSA-N
XLogP7.83
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.89
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(1S,3S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethynyl-3-triethylsilyloxyhept-6-enoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(1S,3S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethynyl-3-triethylsilyloxyhept-6-enoxy]-dimethylsilane (CID 101154481) is tert-butyl-[(1S,3S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethynyl-3-triethylsilyloxyhept-6-enoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1S,3S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethynyl-3-triethylsilyloxyhept-6-enoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(1S,3S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethynyl-3-triethylsilyloxyhept-6-enoxy]-dimethylsilane is C#C[C@](CCC=C)(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@@H]1C=C)O[Si](CC)(CC)CC.
What is the InChIKey of tert-butyl-[(1S,3S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethynyl-3-triethylsilyloxyhept-6-enoxy]-dimethylsilane?
The InChIKey is SHLIKKWLJYPKKZ-JHXDXHAQSA-N. The full InChI is InChI=1S/C28H52O4Si2/c1-14-20-21-28(16-3,32-34(17-4,18-5)19-6)22-24(31-33(12,13)26(7,8)9)25-23(15-2)29-27(10,11)30-25/h3,14-15,23-25H,1-2,17-22H2,4-13H3/t23-,24+,25-,28+/m1/s1.
What are the key properties of tert-butyl-[(1S,3S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethynyl-3-triethylsilyloxyhept-6-enoxy]-dimethylsilane?
tert-butyl-[(1S,3S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethynyl-3-triethylsilyloxyhept-6-enoxy]-dimethylsilane has a molecular weight of 508.89 g/mol, XLogP of 7.83, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S,3S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethynyl-3-triethylsilyloxyhept-6-enoxy]-dimethylsilane is sourced from PubChem (CID 101154481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).