(1R,4S,5S,9R,12S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,9-dimethyl-2-oxatricyclo[6.3.1.04,12]dodec-7-en-3-one

C20H34O3Si — CID 10665590

IUPAC(1R,4S,5S,9R,12S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,9-dimethyl-2-oxatricyclo[6.3.1.04,12]dodec-7-en-3-one
SMILESC[C@H]1CC=C2[C@@H]3[C@H]1C(=O)O[C@@H]3CC[C@@]2(C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H34O3Si/c1-13-8-9-14-17-15(23-18(21)16(13)17)10-11-20(14,5)12-22-24(6,7)19(2,3)4/h9,13,15-17H,8,10-12H2,1-7H3/t13-,15+,16-,17-,20-/m0/s1
InChIKeyVSCNCUOQJSYASL-GWKKSSCLSA-N
MW350.58 g/mol
LogP4.93
Rot. Bonds3

About (1R,4S,5S,9R,12S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,9-dimethyl-2-oxatricyclo[6.3.1.04,12]dodec-7-en-3-one

(1R,4S,5S,9R,12S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,9-dimethyl-2-oxatricyclo[6.3.1.04,12]dodec-7-en-3-one (PubChem CID 10665590) has the molecular formula C20H34O3Si and a molecular weight of 350.58 g/mol. Its IUPAC name is (1R,4S,5S,9R,12S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,9-dimethyl-2-oxatricyclo[6.3.1.04,12]dodec-7-en-3-one.

Molecular Properties

Compound Name(1R,4S,5S,9R,12S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,9-dimethyl-2-oxatricyclo[6.3.1.04,12]dodec-7-en-3-one
PubChem CID10665590
Molecular FormulaC20H34O3Si
Molecular Weight350.58 g/mol
Exact Mass350.23
IUPAC Name(1R,4S,5S,9R,12S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,9-dimethyl-2-oxatricyclo[6.3.1.04,12]dodec-7-en-3-one
SMILESC[C@H]1CC=C2[C@@H]3[C@H]1C(=O)O[C@@H]3CC[C@@]2(C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H34O3Si/c1-13-8-9-14-17-15(23-18(21)16(13)17)10-11-20(14,5)12-22-24(6,7)19(2,3)4/h9,13,15-17H,8,10-12H2,1-7H3/t13-,15+,16-,17-,20-/m0/s1
InChIKeyVSCNCUOQJSYASL-GWKKSSCLSA-N
XLogP4.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.58
LogP ≤ 54.93
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

(1R,9R,12R)-9-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-dien-3-one
CID 10893826
[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl] formate
CID 88528246
2-[(1R,2E,3R)-2-(bromomethylidene)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylcyclopentyl]propan-2-yloxy-trimethylsilane
CID 102456007
(4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-propan-2-ylcyclopent-2-en-1-one
CID 14136544
tert-butyl-[[(1S,5R)-6,6-dimethyl-2-methylidene-1-bicyclo[3.1.0]hexanyl]methoxy]-dimethylsilane
CID 99771555
(5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-dimethylpyrrolidin-2-one
CID 91799042
(4R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyloxetan-2-one
CID 162507915
(4S,5R,8R)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylspiro[4.4]nonan-2-one
CID 11088211
[(2S,3R,4S)-3-bromo-2,4-dimethyloxolan-2-yl]methoxy-tert-butyl-dimethylsilane
CID 11336259
4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one
CID 59734106
(3aS,7aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7a-dimethyl-2,3,4,5-tetrahydroinden-1-one
CID 11130650
(3R,3aS,6R,6aR)-6a-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dimethyl-3,3a,4,5-tetrahydro-2H-cyclopenta[b]furan-6-ol
CID 135068634

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,9R,12S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,9-dimethyl-2-oxatricyclo[6.3.1.04,12]dodec-7-en-3-one?
The IUPAC name of (1R,4S,5S,9R,12S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,9-dimethyl-2-oxatricyclo[6.3.1.04,12]dodec-7-en-3-one (CID 10665590) is (1R,4S,5S,9R,12S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,9-dimethyl-2-oxatricyclo[6.3.1.04,12]dodec-7-en-3-one.
What is the SMILES notation for (1R,4S,5S,9R,12S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,9-dimethyl-2-oxatricyclo[6.3.1.04,12]dodec-7-en-3-one?
The canonical SMILES for (1R,4S,5S,9R,12S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,9-dimethyl-2-oxatricyclo[6.3.1.04,12]dodec-7-en-3-one is C[C@H]1CC=C2[C@@H]3[C@H]1C(=O)O[C@@H]3CC[C@@]2(C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R,4S,5S,9R,12S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,9-dimethyl-2-oxatricyclo[6.3.1.04,12]dodec-7-en-3-one?
The InChIKey is VSCNCUOQJSYASL-GWKKSSCLSA-N. The full InChI is InChI=1S/C20H34O3Si/c1-13-8-9-14-17-15(23-18(21)16(13)17)10-11-20(14,5)12-22-24(6,7)19(2,3)4/h9,13,15-17H,8,10-12H2,1-7H3/t13-,15+,16-,17-,20-/m0/s1.
What are the key properties of (1R,4S,5S,9R,12S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,9-dimethyl-2-oxatricyclo[6.3.1.04,12]dodec-7-en-3-one?
(1R,4S,5S,9R,12S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,9-dimethyl-2-oxatricyclo[6.3.1.04,12]dodec-7-en-3-one has a molecular weight of 350.58 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,9R,12S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,9-dimethyl-2-oxatricyclo[6.3.1.04,12]dodec-7-en-3-one is sourced from PubChem (CID 10665590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).