[(1R,4S,7R,9S,12R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-10-en-9-yl] acetate

C21H34O5Si — CID 154716462

IUPAC[(1R,4S,7R,9S,12R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-10-en-9-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@H]2OC(=O)[C@@]3(C)CCC(CO[Si](C)(C)C(C)(C)C)C1[C@@H]23
InChIInChI=1S/C21H34O5Si/c1-13(22)25-15-8-9-16-18-17(15)14(10-11-21(18,5)19(23)26-16)12-24-27(6,7)20(2,3)4/h8-9,14-18H,10-12H2,1-7H3/t14?,15-,16+,17?,18+,21-/m0/s1
InChIKeyLYSLHDZTALXPJU-PDPVFVJPSA-N
MW394.58 g/mol
LogP4.08
Rot. Bonds4

About [(1R,4S,7R,9S,12R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-10-en-9-yl] acetate

[(1R,4S,7R,9S,12R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-10-en-9-yl] acetate (PubChem CID 154716462) has the molecular formula C21H34O5Si and a molecular weight of 394.58 g/mol. Its IUPAC name is [(1R,4S,7R,9S,12R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-10-en-9-yl] acetate.

Molecular Properties

Compound Name[(1R,4S,7R,9S,12R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-10-en-9-yl] acetate
PubChem CID154716462
Molecular FormulaC21H34O5Si
Molecular Weight394.58 g/mol
Exact Mass394.22
IUPAC Name[(1R,4S,7R,9S,12R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-10-en-9-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@H]2OC(=O)[C@@]3(C)CCC(CO[Si](C)(C)C(C)(C)C)C1[C@@H]23
InChIInChI=1S/C21H34O5Si/c1-13(22)25-15-8-9-16-18-17(15)14(10-11-21(18,5)19(23)26-16)12-24-27(6,7)20(2,3)4/h8-9,14-18H,10-12H2,1-7H3/t14?,15-,16+,17?,18+,21-/m0/s1
InChIKeyLYSLHDZTALXPJU-PDPVFVJPSA-N
XLogP4.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.58
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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ethyl (1R,4S,5R,6S,12S)-9,9-dimethyl-3-oxo-6-trimethylsilyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate
CID 162411362
(3S,3aS,5aS,8S,9S,9aS,9bR)-3,5a,9-trimethyl-8-trimethylsilyloxy-3,3a,4,5,8,9,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 10860254
(3R,3aS,5S,5aS,9bR)-3,5a,9-trimethyl-5-triethylsilyloxy-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 15726488
4a',6'-Anhydro-4-tert-butyldimethylsilyl Simvastatin
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CID 172184756
methyl 2-[(1R,4R,8R,9R,12R)-4,8-dimethyl-10-methylidene-3-oxo-11-triethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodec-5-en-9-yl]acetate
CID 174021846
dimethyl (4S,4aS,8aS)-5,5,8a-trimethyl-4-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarboxylate
CID 178258758
(3S,3aR,4S,4aR,8aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one
CID 10712864
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CID 11026648
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CID 14723660
methyl (1S,3R,3aR,7R,7aR)-1-ethenyl-3-[(2S)-2-methyl-2-trimethylsilyloxyhex-5-enyl]-4-oxo-7-propan-2-yl-1,3,5,6,7,7a-hexahydro-2-benzofuran-3a-carboxylate
CID 44239223

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,7R,9S,12R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-10-en-9-yl] acetate?
The IUPAC name of [(1R,4S,7R,9S,12R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-10-en-9-yl] acetate (CID 154716462) is [(1R,4S,7R,9S,12R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-10-en-9-yl] acetate.
What is the SMILES notation for [(1R,4S,7R,9S,12R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-10-en-9-yl] acetate?
The canonical SMILES for [(1R,4S,7R,9S,12R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-10-en-9-yl] acetate is CC(=O)O[C@H]1C=C[C@H]2OC(=O)[C@@]3(C)CCC(CO[Si](C)(C)C(C)(C)C)C1[C@@H]23.
What is the InChIKey of [(1R,4S,7R,9S,12R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-10-en-9-yl] acetate?
The InChIKey is LYSLHDZTALXPJU-PDPVFVJPSA-N. The full InChI is InChI=1S/C21H34O5Si/c1-13(22)25-15-8-9-16-18-17(15)14(10-11-21(18,5)19(23)26-16)12-24-27(6,7)20(2,3)4/h8-9,14-18H,10-12H2,1-7H3/t14?,15-,16+,17?,18+,21-/m0/s1.
What are the key properties of [(1R,4S,7R,9S,12R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-10-en-9-yl] acetate?
[(1R,4S,7R,9S,12R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-10-en-9-yl] acetate has a molecular weight of 394.58 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,7R,9S,12R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-10-en-9-yl] acetate is sourced from PubChem (CID 154716462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).