ethyl (1R,4S,5S,12R)-3-oxo-7-tri(propan-2-yl)silyloxy-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate

C23H38O5Si — CID 134949648

IUPACethyl (1R,4S,5S,12R)-3-oxo-7-tri(propan-2-yl)silyloxy-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate
SMILESCCOC(=O)[C@H]1CC(O[Si](C(C)C)(C(C)C)C(C)C)=C2CCC[C@H]3OC(=O)[C@H]1[C@H]23
InChIInChI=1S/C23H38O5Si/c1-8-26-22(24)17-12-19(28-29(13(2)3,14(4)5)15(6)7)16-10-9-11-18-20(16)21(17)23(25)27-18/h13-15,17-18,20-21H,8-12H2,1-7H3/t17-,18+,20+,21+/m0/s1
InChIKeyGMAIXILEWAELJV-UYWIDEMCSA-N
MW422.64 g/mol
LogP5.36
Rot. Bonds7

About ethyl (1R,4S,5S,12R)-3-oxo-7-tri(propan-2-yl)silyloxy-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate

ethyl (1R,4S,5S,12R)-3-oxo-7-tri(propan-2-yl)silyloxy-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate (PubChem CID 134949648) has the molecular formula C23H38O5Si and a molecular weight of 422.64 g/mol. Its IUPAC name is ethyl (1R,4S,5S,12R)-3-oxo-7-tri(propan-2-yl)silyloxy-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4S,5S,12R)-3-oxo-7-tri(propan-2-yl)silyloxy-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate
PubChem CID134949648
Molecular FormulaC23H38O5Si
Molecular Weight422.64 g/mol
Exact Mass422.25
IUPAC Nameethyl (1R,4S,5S,12R)-3-oxo-7-tri(propan-2-yl)silyloxy-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate
SMILESCCOC(=O)[C@H]1CC(O[Si](C(C)C)(C(C)C)C(C)C)=C2CCC[C@H]3OC(=O)[C@H]1[C@H]23
InChIInChI=1S/C23H38O5Si/c1-8-26-22(24)17-12-19(28-29(13(2)3,14(4)5)15(6)7)16-10-9-11-18-20(16)21(17)23(25)27-18/h13-15,17-18,20-21H,8-12H2,1-7H3/t17-,18+,20+,21+/m0/s1
InChIKeyGMAIXILEWAELJV-UYWIDEMCSA-N
XLogP5.36
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.64
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1R,4S,5S,12R)-3-oxo-7-tri(propan-2-yl)silyloxy-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,5S,12R)-3-oxo-7-tri(propan-2-yl)silyloxy-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate?
The IUPAC name of ethyl (1R,4S,5S,12R)-3-oxo-7-tri(propan-2-yl)silyloxy-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate (CID 134949648) is ethyl (1R,4S,5S,12R)-3-oxo-7-tri(propan-2-yl)silyloxy-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate.
What is the SMILES notation for ethyl (1R,4S,5S,12R)-3-oxo-7-tri(propan-2-yl)silyloxy-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate?
The canonical SMILES for ethyl (1R,4S,5S,12R)-3-oxo-7-tri(propan-2-yl)silyloxy-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate is CCOC(=O)[C@H]1CC(O[Si](C(C)C)(C(C)C)C(C)C)=C2CCC[C@H]3OC(=O)[C@H]1[C@H]23.
What is the InChIKey of ethyl (1R,4S,5S,12R)-3-oxo-7-tri(propan-2-yl)silyloxy-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate?
The InChIKey is GMAIXILEWAELJV-UYWIDEMCSA-N. The full InChI is InChI=1S/C23H38O5Si/c1-8-26-22(24)17-12-19(28-29(13(2)3,14(4)5)15(6)7)16-10-9-11-18-20(16)21(17)23(25)27-18/h13-15,17-18,20-21H,8-12H2,1-7H3/t17-,18+,20+,21+/m0/s1.
What are the key properties of ethyl (1R,4S,5S,12R)-3-oxo-7-tri(propan-2-yl)silyloxy-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate?
ethyl (1R,4S,5S,12R)-3-oxo-7-tri(propan-2-yl)silyloxy-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate has a molecular weight of 422.64 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,4S,5S,12R)-3-oxo-7-tri(propan-2-yl)silyloxy-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate is sourced from PubChem (CID 134949648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).