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

C29H44O5Si2 — CID 10984251

IUPACtert-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
SMILESCC1(C)OC[C@H]([C@]23C#CC4=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)/C4=C/C#C[C@H]2O3)O1
InChIInChI=1S/C29H44O5Si2/c1-26(2,3)35(9,10)33-22-18-20-16-17-29(24-19-30-28(7,8)31-24)23(32-29)15-13-14-21(20)25(22)34-36(11,12)27(4,5)6/h14,18,22-25H,19H2,1-12H3/b21-14+/t22-,23-,24-,25-,29+/m1/s1
InChIKeySXPPAUMXSXPVSV-DDXVIFBYSA-N
MW528.84 g/mol
LogP5.94
Rot. Bonds5

About 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

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 (PubChem CID 10984251) has the molecular formula C29H44O5Si2 and a molecular weight of 528.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID10984251
Molecular FormulaC29H44O5Si2
Molecular Weight528.84 g/mol
Exact Mass528.27
IUPAC Nametert-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
SMILESCC1(C)OC[C@H]([C@]23C#CC4=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)/C4=C/C#C[C@H]2O3)O1
InChIInChI=1S/C29H44O5Si2/c1-26(2,3)35(9,10)33-22-18-20-16-17-29(24-19-30-28(7,8)31-24)23(32-29)15-13-14-21(20)25(22)34-36(11,12)27(4,5)6/h14,18,22-25H,19H2,1-12H3/b21-14+/t22-,23-,24-,25-,29+/m1/s1
InChIKeySXPPAUMXSXPVSV-DDXVIFBYSA-N
XLogP5.94
TPSA49.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.84
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[(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
(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
tert-butyl-[[(1R,3S,6E,12S)-7-[(4S)-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 11383996
tert-butyl-[[(1R,3S,6E,12S)-7-[(4S)-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 101029128
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
tert-butyl-[[(1R,3S,6E,12S)-7-[(4S)-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 101216897
[(3aR,6R,10Z)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3a-triethylsilyloxy-4,5,8,9-tetradehydro-3,7-dihydrocyclopenta[9]annulen-6-yl]oxy-triethylsilane
CID 101800004
[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[(2R,3R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-triethylsilyloxiran-2-yl]ethynyl]cyclopent-2-en-1-yl]methanol
CID 102247055
[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-triethylsilyloxiran-2-yl]ethynyl]cyclopent-2-en-1-yl]methanol
CID 102247056

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OC[C@H]([C@]23C#CC4=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)/C4=C/C#C[C@H]2O3)O1.
What is the InChIKey of 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?
The InChIKey is SXPPAUMXSXPVSV-DDXVIFBYSA-N. The full InChI is InChI=1S/C29H44O5Si2/c1-26(2,3)35(9,10)33-22-18-20-16-17-29(24-19-30-28(7,8)31-24)23(32-29)15-13-14-21(20)25(22)34-36(11,12)27(4,5)6/h14,18,22-25H,19H2,1-12H3/b21-14+/t22-,23-,24-,25-,29+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 528.84 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10984251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).