tert-butyl-[[(1R,3S,12S)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxatricyclo[8.3.0.01,3]tridec-10-en-4,8-diyn-12-yl]oxy]-dimethylsilane

C23H32O4Si — CID 101174667

IUPACtert-butyl-[[(1R,3S,12S)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxatricyclo[8.3.0.01,3]tridec-10-en-4,8-diyn-12-yl]oxy]-dimethylsilane
SMILESCC1(C)OC[C@H](C2C#CC3=C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]34O[C@H]4C#CC2)O1
InChIInChI=1S/C23H32O4Si/c1-21(2,3)28(6,7)27-18-13-17-12-11-16(19-15-24-22(4,5)25-19)9-8-10-20-23(17,14-18)26-20/h13,16,18-20H,9,14-15H2,1-7H3/t16?,18-,19-,20+,23-/m1/s1
InChIKeyWFMCFJWUBIGLOR-JGSOXDTBSA-N
MW400.59 g/mol
LogP4.02
Rot. Bonds3

About tert-butyl-[[(1R,3S,12S)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxatricyclo[8.3.0.01,3]tridec-10-en-4,8-diyn-12-yl]oxy]-dimethylsilane

tert-butyl-[[(1R,3S,12S)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxatricyclo[8.3.0.01,3]tridec-10-en-4,8-diyn-12-yl]oxy]-dimethylsilane (PubChem CID 101174667) has the molecular formula C23H32O4Si and a molecular weight of 400.59 g/mol. Its IUPAC name is tert-butyl-[[(1R,3S,12S)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxatricyclo[8.3.0.01,3]tridec-10-en-4,8-diyn-12-yl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(1R,3S,12S)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxatricyclo[8.3.0.01,3]tridec-10-en-4,8-diyn-12-yl]oxy]-dimethylsilane
PubChem CID101174667
Molecular FormulaC23H32O4Si
Molecular Weight400.59 g/mol
Exact Mass400.21
IUPAC Nametert-butyl-[[(1R,3S,12S)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxatricyclo[8.3.0.01,3]tridec-10-en-4,8-diyn-12-yl]oxy]-dimethylsilane
SMILESCC1(C)OC[C@H](C2C#CC3=C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]34O[C@H]4C#CC2)O1
InChIInChI=1S/C23H32O4Si/c1-21(2,3)28(6,7)27-18-13-17-12-11-16(19-15-24-22(4,5)25-19)9-8-10-20-23(17,14-18)26-20/h13,16,18-20H,9,14-15H2,1-7H3/t16?,18-,19-,20+,23-/m1/s1
InChIKeyWFMCFJWUBIGLOR-JGSOXDTBSA-N
XLogP4.02
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3aR,6aR)-4-ethynyl-2,2-dimethyl-6,6a-dihydrocyclopenta[d][1,3]dioxol-3a-yl]methoxy-tert-butyl-dimethylsilane
CID 134833055
[(3R)-1-[(3aR,6aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydrocyclopenta[d][1,3]dioxol-4-yl]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-4,5-dien-1-yn-3-yl]oxy-tert-butyl-dimethylsilane
CID 134833386
[(1R,3S,7R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxatricyclo[8.3.0.01,3]tridec-10-en-4,8-diyn-7-yl] methanesulfonate
CID 134885268
[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[(2S,3R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-triethylsilylethynyl)oxiran-2-yl]ethynyl]cyclopent-2-en-1-yl]methanol
CID 134901189
tert-butyl-[[(1R,3S,6E,12S)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxatricyclo[8.3.0.01,3]trideca-6,10-dien-4,8-diyn-12-yl]oxy]-dimethylsilane
CID 134978127
tert-butyl-dimethyl-[[(5R,7R)-2,2,9-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl]oxy]silane
CID 135040498
(4R,6S,10R,12S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-10-triethylsilyloxy-5-oxatricyclo[8.3.0.04,6]tridec-1(13)-en-2,7-diyn-12-ol
CID 11384507
(4S,6R,9R,10S,12S)-12-[tert-butyl(dimethyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxatricyclo[8.3.0.04,6]tridec-1(13)-en-2,7-diyn-9-ol
CID 11407397
[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[(2S,3R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-triethylsilylethynyl)oxiran-2-yl]ethynyl]cyclopent-2-en-1-yl]methanol
CID 11410028
(4S,6R,10S,11S,12R)-11-[tert-butyl(dimethyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-12-(1-ethoxyethoxy)-5-oxatricyclo[8.3.0.04,6]tridec-1(13)-en-2,7-diyn-10-ol
CID 10940099
tert-butyl-[[(4S,6R,9E,11R,12R)-11-[tert-butyl(dimethyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxatricyclo[8.3.0.04,6]trideca-1(13),9-dien-2,7-diyn-12-yl]oxy]-dimethylsilane
CID 10984251
(4S,6R,9R,10R,11S,12R)-10,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-12-(methoxymethoxy)-5-oxatricyclo[8.3.0.04,6]tridec-1(13)-en-2,7-diyn-9-ol
CID 11192767

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1R,3S,12S)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxatricyclo[8.3.0.01,3]tridec-10-en-4,8-diyn-12-yl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(1R,3S,12S)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxatricyclo[8.3.0.01,3]tridec-10-en-4,8-diyn-12-yl]oxy]-dimethylsilane (CID 101174667) is tert-butyl-[[(1R,3S,12S)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxatricyclo[8.3.0.01,3]tridec-10-en-4,8-diyn-12-yl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(1R,3S,12S)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxatricyclo[8.3.0.01,3]tridec-10-en-4,8-diyn-12-yl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(1R,3S,12S)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxatricyclo[8.3.0.01,3]tridec-10-en-4,8-diyn-12-yl]oxy]-dimethylsilane is CC1(C)OC[C@H](C2C#CC3=C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]34O[C@H]4C#CC2)O1.
What is the InChIKey of tert-butyl-[[(1R,3S,12S)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxatricyclo[8.3.0.01,3]tridec-10-en-4,8-diyn-12-yl]oxy]-dimethylsilane?
The InChIKey is WFMCFJWUBIGLOR-JGSOXDTBSA-N. The full InChI is InChI=1S/C23H32O4Si/c1-21(2,3)28(6,7)27-18-13-17-12-11-16(19-15-24-22(4,5)25-19)9-8-10-20-23(17,14-18)26-20/h13,16,18-20H,9,14-15H2,1-7H3/t16?,18-,19-,20+,23-/m1/s1.
What are the key properties of tert-butyl-[[(1R,3S,12S)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxatricyclo[8.3.0.01,3]tridec-10-en-4,8-diyn-12-yl]oxy]-dimethylsilane?
tert-butyl-[[(1R,3S,12S)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxatricyclo[8.3.0.01,3]tridec-10-en-4,8-diyn-12-yl]oxy]-dimethylsilane has a molecular weight of 400.59 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1R,3S,12S)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxatricyclo[8.3.0.01,3]tridec-10-en-4,8-diyn-12-yl]oxy]-dimethylsilane is sourced from PubChem (CID 101174667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).