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

C23H30O4Si — CID 101216897

IUPACtert-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
SMILESCC1(C)OC[C@H](/C2=C/[13C]#C[C@@H]3O[C@@]34C[C@H](O[Si](C)(C)C(C)(C)C)C=C4C#C2)O1
InChIInChI=1S/C23H30O4Si/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/h9,13,18-20H,14-15H2,1-7H3/b16-9+/t18-,19-,20+,23-/m1/s1/i8+1
InChIKeyZGIJKPBJYRAOGL-ZEGGPTMWSA-N
MW399.57 g/mol
LogP3.94
Rot. Bonds3

About 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

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 (PubChem CID 101216897) has the molecular formula C23H30O4Si and a molecular weight of 399.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID101216897
Molecular FormulaC23H30O4Si
Molecular Weight399.57 g/mol
Exact Mass399.19
IUPAC Nametert-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
SMILESCC1(C)OC[C@H](/C2=C/[13C]#C[C@@H]3O[C@@]34C[C@H](O[Si](C)(C)C(C)(C)C)C=C4C#C2)O1
InChIInChI=1S/C23H30O4Si/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/h9,13,18-20H,14-15H2,1-7H3/b16-9+/t18-,19-,20+,23-/m1/s1/i8+1
InChIKeyZGIJKPBJYRAOGL-ZEGGPTMWSA-N
XLogP3.94
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.57
LogP ≤ 53.94
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

(3R,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 14103109
[(3aR,4R,7Z,11R,11aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,6,9,10-tetradehydro-3a,4,11,11a-tetrahydrocyclodeca[d][1,3]dioxol-11-yl]oxy-tert-butyl-dimethylsilane
CID 11305775
(2S,3R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,5-trimethyloxane-3,4-diol
CID 10894453
(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
4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3,4-dihydropyran-6-carbaldehyde
CID 10588142
[(4aR,6S,8R,8aR)-7-(difluoromethylidene)-6-methoxy-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-tert-butyl-dimethylsilane
CID 102586258
[(2S,3R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-prop-2-enyloxolan-2-yl] acetate
CID 101029047
tert-butyl-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane
CID 10105989
2-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrimidin-5-ol
CID 168998357
4-(2,2-dimethyl-1,3-dioxolan-4-yl)aniline
CID 117275390
(4R)-2,2-dimethyl-4-phenyl-1,3-dioxolane
CID 11344328
[(4aR,8R,8aS)-6-(benzenesulfinyl)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-tert-butyl-dimethylsilane
CID 102475781

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OC[C@H](/C2=C/[13C]#C[C@@H]3O[C@@]34C[C@H](O[Si](C)(C)C(C)(C)C)C=C4C#C2)O1.
What is the InChIKey of 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?
The InChIKey is ZGIJKPBJYRAOGL-ZEGGPTMWSA-N. The full InChI is InChI=1S/C23H30O4Si/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/h9,13,18-20H,14-15H2,1-7H3/b16-9+/t18-,19-,20+,23-/m1/s1/i8+1.
What are the key properties of 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?
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 has a molecular weight of 399.57 g/mol, XLogP of 3.94, 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,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 is sourced from PubChem (CID 101216897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).