ethyl (1S,2S,6R,7R,8R)-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodec-9-ene-7-carboxylate

C17H28O3Si — CID 122373634

IUPACethyl (1S,2S,6R,7R,8R)-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodec-9-ene-7-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2[C@@]3(C=C[C@@]1(C)CC3)[C@H](C)CO[Si]2(C)C
InChIInChI=1S/C17H28O3Si/c1-6-19-15(18)13-14-17(9-7-16(13,3)8-10-17)12(2)11-20-21(14,4)5/h7,9,12-14H,6,8,10-11H2,1-5H3/t12-,13+,14-,16+,17-/m1/s1
InChIKeyUZOCZULGAODBFX-SSOQLKFYSA-N
MW308.49 g/mol
LogP3.76
Rot. Bonds2

About ethyl (1S,2S,6R,7R,8R)-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodec-9-ene-7-carboxylate

ethyl (1S,2S,6R,7R,8R)-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodec-9-ene-7-carboxylate (PubChem CID 122373634) has the molecular formula C17H28O3Si and a molecular weight of 308.49 g/mol. Its IUPAC name is ethyl (1S,2S,6R,7R,8R)-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodec-9-ene-7-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,6R,7R,8R)-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodec-9-ene-7-carboxylate
PubChem CID122373634
Molecular FormulaC17H28O3Si
Molecular Weight308.49 g/mol
Exact Mass308.18
IUPAC Nameethyl (1S,2S,6R,7R,8R)-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodec-9-ene-7-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2[C@@]3(C=C[C@@]1(C)CC3)[C@H](C)CO[Si]2(C)C
InChIInChI=1S/C17H28O3Si/c1-6-19-15(18)13-14-17(9-7-16(13,3)8-10-17)12(2)11-20-21(14,4)5/h7,9,12-14H,6,8,10-11H2,1-5H3/t12-,13+,14-,16+,17-/m1/s1
InChIKeyUZOCZULGAODBFX-SSOQLKFYSA-N
XLogP3.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 53.76
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'}

Analyze ethyl (1S,2S,6R,7R,8R)-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodec-9-ene-7-carboxylate with MolForge

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Related Compounds

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CID 134866504
(2'R,4R,4aS,8aR)-8a-(2-bromoprop-2-enyl)-2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-3',3'-dimethylspiro[3,4a,5,8-tetrahydroisochromene-4,1'-cyclohexane]-1-one
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Sandaracopimaric acid TMS ester
CID 91749939
trimethylsilyl (1R,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 101662236
ethyl (1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-6-[(E)-prop-1-enyl]-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 10250799
2-trimethylsilylethyl (1R,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 141959649
Ethyl 1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 175863029
methyl (4aS,4bR,8aR,10aS)-2-[tert-butyl(dimethyl)silyl]oxy-4a,7-dimethyl-3,4,4b,5,8,9,10,10a-octahydrophenanthrene-8a-carboxylate
CID 100949577
ethyl 2-[(1S,4bR,8aR,10aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,4b,8,8,10a-pentamethyl-4,4a,7,8a,9,10-hexahydro-1H-phenanthren-1-yl]acetate
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CID 131862739

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,6R,7R,8R)-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodec-9-ene-7-carboxylate?
The IUPAC name of ethyl (1S,2S,6R,7R,8R)-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodec-9-ene-7-carboxylate (CID 122373634) is ethyl (1S,2S,6R,7R,8R)-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodec-9-ene-7-carboxylate.
What is the SMILES notation for ethyl (1S,2S,6R,7R,8R)-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodec-9-ene-7-carboxylate?
The canonical SMILES for ethyl (1S,2S,6R,7R,8R)-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodec-9-ene-7-carboxylate is CCOC(=O)[C@@H]1[C@@H]2[C@@]3(C=C[C@@]1(C)CC3)[C@H](C)CO[Si]2(C)C.
What is the InChIKey of ethyl (1S,2S,6R,7R,8R)-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodec-9-ene-7-carboxylate?
The InChIKey is UZOCZULGAODBFX-SSOQLKFYSA-N. The full InChI is InChI=1S/C17H28O3Si/c1-6-19-15(18)13-14-17(9-7-16(13,3)8-10-17)12(2)11-20-21(14,4)5/h7,9,12-14H,6,8,10-11H2,1-5H3/t12-,13+,14-,16+,17-/m1/s1.
What are the key properties of ethyl (1S,2S,6R,7R,8R)-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodec-9-ene-7-carboxylate?
ethyl (1S,2S,6R,7R,8R)-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodec-9-ene-7-carboxylate has a molecular weight of 308.49 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,6R,7R,8R)-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodec-9-ene-7-carboxylate is sourced from PubChem (CID 122373634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).