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

C19H30O4Si — CID 162411362

IUPACethyl (1R,4S,5R,6S,12S)-9,9-dimethyl-3-oxo-6-trimethylsilyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2C(=O)O[C@@H]3CCC(C)(C)C(=C[C@@H]1[Si](C)(C)C)[C@H]23
InChIInChI=1S/C19H30O4Si/c1-7-22-17(20)15-13(24(4,5)6)10-11-14-12(8-9-19(11,2)3)23-18(21)16(14)15/h10,12-16H,7-9H2,1-6H3/t12-,13+,14+,15-,16+/m1/s1
InChIKeyALOJGFXFMNFZCG-CWVYHPPDSA-N
MW350.53 g/mol
LogP3.79
Rot. Bonds3

About 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

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 (PubChem CID 162411362) has the molecular formula C19H30O4Si and a molecular weight of 350.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (1R,4S,5R,6S,12S)-9,9-dimethyl-3-oxo-6-trimethylsilyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate
PubChem CID162411362
Molecular FormulaC19H30O4Si
Molecular Weight350.53 g/mol
Exact Mass350.19
IUPAC Nameethyl (1R,4S,5R,6S,12S)-9,9-dimethyl-3-oxo-6-trimethylsilyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2C(=O)O[C@@H]3CCC(C)(C)C(=C[C@@H]1[Si](C)(C)C)[C@H]23
InChIInChI=1S/C19H30O4Si/c1-7-22-17(20)15-13(24(4,5)6)10-11-14-12(8-9-19(11,2)3)23-18(21)16(14)15/h10,12-16H,7-9H2,1-6H3/t12-,13+,14+,15-,16+/m1/s1
InChIKeyALOJGFXFMNFZCG-CWVYHPPDSA-N
XLogP3.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@H]1[C@H]2C(=O)O[C@@H]3CCC(C)(C)C(=C[C@@H]1[Si](C)(C)C)[C@H]23.
What is the InChIKey of 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?
The InChIKey is ALOJGFXFMNFZCG-CWVYHPPDSA-N. The full InChI is InChI=1S/C19H30O4Si/c1-7-22-17(20)15-13(24(4,5)6)10-11-14-12(8-9-19(11,2)3)23-18(21)16(14)15/h10,12-16H,7-9H2,1-6H3/t12-,13+,14+,15-,16+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 350.53 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162411362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).