ethyl 8-[tert-butyl(dimethyl)silyl]oxy-17-oxo-16-oxatetracyclo[8.7.0.02,7.011,15]heptadeca-7,11(15)-diene-1-carboxylate

C25H38O5Si — CID 15054809

IUPACethyl 8-[tert-butyl(dimethyl)silyl]oxy-17-oxo-16-oxatetracyclo[8.7.0.02,7.011,15]heptadeca-7,11(15)-diene-1-carboxylate
SMILESCCOC(=O)C12C(=O)OC3=C(CCC3)C1CC(O[Si](C)(C)C(C)(C)C)=C1CCCCC12
InChIInChI=1S/C25H38O5Si/c1-7-28-22(26)25-18-13-9-8-11-16(18)21(30-31(5,6)24(2,3)4)15-19(25)17-12-10-14-20(17)29-23(25)27/h18-19H,7-15H2,1-6H3
InChIKeyRUPNBYARNMVPOH-UHFFFAOYSA-N
MW446.66 g/mol
LogP6.02
Rot. Bonds4

About ethyl 8-[tert-butyl(dimethyl)silyl]oxy-17-oxo-16-oxatetracyclo[8.7.0.02,7.011,15]heptadeca-7,11(15)-diene-1-carboxylate

ethyl 8-[tert-butyl(dimethyl)silyl]oxy-17-oxo-16-oxatetracyclo[8.7.0.02,7.011,15]heptadeca-7,11(15)-diene-1-carboxylate (PubChem CID 15054809) has the molecular formula C25H38O5Si and a molecular weight of 446.66 g/mol. Its IUPAC name is ethyl 8-[tert-butyl(dimethyl)silyl]oxy-17-oxo-16-oxatetracyclo[8.7.0.02,7.011,15]heptadeca-7,11(15)-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 8-[tert-butyl(dimethyl)silyl]oxy-17-oxo-16-oxatetracyclo[8.7.0.02,7.011,15]heptadeca-7,11(15)-diene-1-carboxylate
PubChem CID15054809
Molecular FormulaC25H38O5Si
Molecular Weight446.66 g/mol
Exact Mass446.25
IUPAC Nameethyl 8-[tert-butyl(dimethyl)silyl]oxy-17-oxo-16-oxatetracyclo[8.7.0.02,7.011,15]heptadeca-7,11(15)-diene-1-carboxylate
SMILESCCOC(=O)C12C(=O)OC3=C(CCC3)C1CC(O[Si](C)(C)C(C)(C)C)=C1CCCCC12
InChIInChI=1S/C25H38O5Si/c1-7-28-22(26)25-18-13-9-8-11-16(18)21(30-31(5,6)24(2,3)4)15-19(25)17-12-10-14-20(17)29-23(25)27/h18-19H,7-15H2,1-6H3
InChIKeyRUPNBYARNMVPOH-UHFFFAOYSA-N
XLogP6.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.66
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-[tert-butyl(dimethyl)silyl]oxy-17-oxo-16-oxatetracyclo[8.7.0.02,7.011,15]heptadeca-7,11(15)-diene-1-carboxylate?
The IUPAC name of ethyl 8-[tert-butyl(dimethyl)silyl]oxy-17-oxo-16-oxatetracyclo[8.7.0.02,7.011,15]heptadeca-7,11(15)-diene-1-carboxylate (CID 15054809) is ethyl 8-[tert-butyl(dimethyl)silyl]oxy-17-oxo-16-oxatetracyclo[8.7.0.02,7.011,15]heptadeca-7,11(15)-diene-1-carboxylate.
What is the SMILES notation for ethyl 8-[tert-butyl(dimethyl)silyl]oxy-17-oxo-16-oxatetracyclo[8.7.0.02,7.011,15]heptadeca-7,11(15)-diene-1-carboxylate?
The canonical SMILES for ethyl 8-[tert-butyl(dimethyl)silyl]oxy-17-oxo-16-oxatetracyclo[8.7.0.02,7.011,15]heptadeca-7,11(15)-diene-1-carboxylate is CCOC(=O)C12C(=O)OC3=C(CCC3)C1CC(O[Si](C)(C)C(C)(C)C)=C1CCCCC12.
What is the InChIKey of ethyl 8-[tert-butyl(dimethyl)silyl]oxy-17-oxo-16-oxatetracyclo[8.7.0.02,7.011,15]heptadeca-7,11(15)-diene-1-carboxylate?
The InChIKey is RUPNBYARNMVPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O5Si/c1-7-28-22(26)25-18-13-9-8-11-16(18)21(30-31(5,6)24(2,3)4)15-19(25)17-12-10-14-20(17)29-23(25)27/h18-19H,7-15H2,1-6H3.
What are the key properties of ethyl 8-[tert-butyl(dimethyl)silyl]oxy-17-oxo-16-oxatetracyclo[8.7.0.02,7.011,15]heptadeca-7,11(15)-diene-1-carboxylate?
ethyl 8-[tert-butyl(dimethyl)silyl]oxy-17-oxo-16-oxatetracyclo[8.7.0.02,7.011,15]heptadeca-7,11(15)-diene-1-carboxylate has a molecular weight of 446.66 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[tert-butyl(dimethyl)silyl]oxy-17-oxo-16-oxatetracyclo[8.7.0.02,7.011,15]heptadeca-7,11(15)-diene-1-carboxylate is sourced from PubChem (CID 15054809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).