tert-butyl-[[(1R,9S,10S)-8,11-dioxatricyclo[7.4.0.02,6]trideca-2(6),12-dien-10-yl]methoxy]-dimethylsilane

C18H30O3Si — CID 101088950

IUPACtert-butyl-[[(1R,9S,10S)-8,11-dioxatricyclo[7.4.0.02,6]trideca-2(6),12-dien-10-yl]methoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1OC=C[C@@H]2C3=C(CCC3)CO[C@H]12
InChIInChI=1S/C18H30O3Si/c1-18(2,3)22(4,5)21-12-16-17-15(9-10-19-16)14-8-6-7-13(14)11-20-17/h9-10,15-17H,6-8,11-12H2,1-5H3/t15-,16+,17+/m1/s1
InChIKeyXZPQNFITFMHZIU-IKGGRYGDSA-N
MW322.52 g/mol
LogP4.42
Rot. Bonds3

About tert-butyl-[[(1R,9S,10S)-8,11-dioxatricyclo[7.4.0.02,6]trideca-2(6),12-dien-10-yl]methoxy]-dimethylsilane

tert-butyl-[[(1R,9S,10S)-8,11-dioxatricyclo[7.4.0.02,6]trideca-2(6),12-dien-10-yl]methoxy]-dimethylsilane (PubChem CID 101088950) has the molecular formula C18H30O3Si and a molecular weight of 322.52 g/mol. Its IUPAC name is tert-butyl-[[(1R,9S,10S)-8,11-dioxatricyclo[7.4.0.02,6]trideca-2(6),12-dien-10-yl]methoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(1R,9S,10S)-8,11-dioxatricyclo[7.4.0.02,6]trideca-2(6),12-dien-10-yl]methoxy]-dimethylsilane
PubChem CID101088950
Molecular FormulaC18H30O3Si
Molecular Weight322.52 g/mol
Exact Mass322.20
IUPAC Nametert-butyl-[[(1R,9S,10S)-8,11-dioxatricyclo[7.4.0.02,6]trideca-2(6),12-dien-10-yl]methoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1OC=C[C@@H]2C3=C(CCC3)CO[C@H]12
InChIInChI=1S/C18H30O3Si/c1-18(2,3)22(4,5)21-12-16-17-15(9-10-19-16)14-8-6-7-13(14)11-20-17/h9-10,15-17H,6-8,11-12H2,1-5H3/t15-,16+,17+/m1/s1
InChIKeyXZPQNFITFMHZIU-IKGGRYGDSA-N
XLogP4.42
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.52
LogP ≤ 54.42
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'}

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Related Compounds

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CID 59672533
(2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-4-ol
CID 22859287
3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,4,5,6,7-hexahydroinden-1-one
CID 135062140
tert-butyl-[[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydro-2H-pyran-2-yl]methoxy]-dimethylsilane
CID 11132099
4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one
CID 59734106
(1S)-1-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-cyclohexylidene-1,3-dioxolan-4-yl]but-3-yn-1-ol
CID 102317650
[(2R,3R,4R)-3-acetyloxy-4-[[(2S,3S,4R,5S,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]methyl]-3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 101370422
(3S,4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(iodomethyl)oxolan-3-ol
CID 10595438
(4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-one
CID 11402212
[(1R,3R,4S,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,7-dioxabicyclo[4.1.0]heptan-3-yl]methoxy-tert-butyl-dimethylsilane
CID 14408406
tert-butyl-dimethyl-[[(2R,3R)-3-methyloxolan-2-yl]methoxy]silane
CID 102031042

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1R,9S,10S)-8,11-dioxatricyclo[7.4.0.02,6]trideca-2(6),12-dien-10-yl]methoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(1R,9S,10S)-8,11-dioxatricyclo[7.4.0.02,6]trideca-2(6),12-dien-10-yl]methoxy]-dimethylsilane (CID 101088950) is tert-butyl-[[(1R,9S,10S)-8,11-dioxatricyclo[7.4.0.02,6]trideca-2(6),12-dien-10-yl]methoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(1R,9S,10S)-8,11-dioxatricyclo[7.4.0.02,6]trideca-2(6),12-dien-10-yl]methoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(1R,9S,10S)-8,11-dioxatricyclo[7.4.0.02,6]trideca-2(6),12-dien-10-yl]methoxy]-dimethylsilane is CC(C)(C)[Si](C)(C)OC[C@@H]1OC=C[C@@H]2C3=C(CCC3)CO[C@H]12.
What is the InChIKey of tert-butyl-[[(1R,9S,10S)-8,11-dioxatricyclo[7.4.0.02,6]trideca-2(6),12-dien-10-yl]methoxy]-dimethylsilane?
The InChIKey is XZPQNFITFMHZIU-IKGGRYGDSA-N. The full InChI is InChI=1S/C18H30O3Si/c1-18(2,3)22(4,5)21-12-16-17-15(9-10-19-16)14-8-6-7-13(14)11-20-17/h9-10,15-17H,6-8,11-12H2,1-5H3/t15-,16+,17+/m1/s1.
What are the key properties of tert-butyl-[[(1R,9S,10S)-8,11-dioxatricyclo[7.4.0.02,6]trideca-2(6),12-dien-10-yl]methoxy]-dimethylsilane?
tert-butyl-[[(1R,9S,10S)-8,11-dioxatricyclo[7.4.0.02,6]trideca-2(6),12-dien-10-yl]methoxy]-dimethylsilane has a molecular weight of 322.52 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1R,9S,10S)-8,11-dioxatricyclo[7.4.0.02,6]trideca-2(6),12-dien-10-yl]methoxy]-dimethylsilane is sourced from PubChem (CID 101088950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).