ethyl (2Z,7Z)-2-trimethylsilyl-4-oxatricyclo[9.5.0.03,7]hexadeca-1(11),2,7,13-tetraene-13-carboxylate

C21H30O3Si — CID 102031608

IUPACethyl (2Z,7Z)-2-trimethylsilyl-4-oxatricyclo[9.5.0.03,7]hexadeca-1(11),2,7,13-tetraene-13-carboxylate
SMILESCCOC(=O)C1=CCCC2=C(CC/C=C3/CCO/C3=C/2[Si](C)(C)C)C1
InChIInChI=1S/C21H30O3Si/c1-5-23-21(22)17-10-7-11-18-16(14-17)9-6-8-15-12-13-24-19(15)20(18)25(2,3)4/h8,10H,5-7,9,11-14H2,1-4H3/b15-8-,20-19-
InChIKeyADOLIVPHSYUMFU-YIRGRPEUSA-N
MW358.55 g/mol
LogP5.23
Rot. Bonds3

About ethyl (2Z,7Z)-2-trimethylsilyl-4-oxatricyclo[9.5.0.03,7]hexadeca-1(11),2,7,13-tetraene-13-carboxylate

ethyl (2Z,7Z)-2-trimethylsilyl-4-oxatricyclo[9.5.0.03,7]hexadeca-1(11),2,7,13-tetraene-13-carboxylate (PubChem CID 102031608) has the molecular formula C21H30O3Si and a molecular weight of 358.55 g/mol. Its IUPAC name is ethyl (2Z,7Z)-2-trimethylsilyl-4-oxatricyclo[9.5.0.03,7]hexadeca-1(11),2,7,13-tetraene-13-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,7Z)-2-trimethylsilyl-4-oxatricyclo[9.5.0.03,7]hexadeca-1(11),2,7,13-tetraene-13-carboxylate
PubChem CID102031608
Molecular FormulaC21H30O3Si
Molecular Weight358.55 g/mol
Exact Mass358.20
IUPAC Nameethyl (2Z,7Z)-2-trimethylsilyl-4-oxatricyclo[9.5.0.03,7]hexadeca-1(11),2,7,13-tetraene-13-carboxylate
SMILESCCOC(=O)C1=CCCC2=C(CC/C=C3/CCO/C3=C/2[Si](C)(C)C)C1
InChIInChI=1S/C21H30O3Si/c1-5-23-21(22)17-10-7-11-18-16(14-17)9-6-8-15-12-13-24-19(15)20(18)25(2,3)4/h8,10H,5-7,9,11-14H2,1-4H3/b15-8-,20-19-
InChIKeyADOLIVPHSYUMFU-YIRGRPEUSA-N
XLogP5.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.55
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,7Z)-2-trimethylsilyl-4-oxatricyclo[9.5.0.03,7]hexadeca-1(11),2,7,13-tetraene-13-carboxylate?
The IUPAC name of ethyl (2Z,7Z)-2-trimethylsilyl-4-oxatricyclo[9.5.0.03,7]hexadeca-1(11),2,7,13-tetraene-13-carboxylate (CID 102031608) is ethyl (2Z,7Z)-2-trimethylsilyl-4-oxatricyclo[9.5.0.03,7]hexadeca-1(11),2,7,13-tetraene-13-carboxylate.
What is the SMILES notation for ethyl (2Z,7Z)-2-trimethylsilyl-4-oxatricyclo[9.5.0.03,7]hexadeca-1(11),2,7,13-tetraene-13-carboxylate?
The canonical SMILES for ethyl (2Z,7Z)-2-trimethylsilyl-4-oxatricyclo[9.5.0.03,7]hexadeca-1(11),2,7,13-tetraene-13-carboxylate is CCOC(=O)C1=CCCC2=C(CC/C=C3/CCO/C3=C/2[Si](C)(C)C)C1.
What is the InChIKey of ethyl (2Z,7Z)-2-trimethylsilyl-4-oxatricyclo[9.5.0.03,7]hexadeca-1(11),2,7,13-tetraene-13-carboxylate?
The InChIKey is ADOLIVPHSYUMFU-YIRGRPEUSA-N. The full InChI is InChI=1S/C21H30O3Si/c1-5-23-21(22)17-10-7-11-18-16(14-17)9-6-8-15-12-13-24-19(15)20(18)25(2,3)4/h8,10H,5-7,9,11-14H2,1-4H3/b15-8-,20-19-.
What are the key properties of ethyl (2Z,7Z)-2-trimethylsilyl-4-oxatricyclo[9.5.0.03,7]hexadeca-1(11),2,7,13-tetraene-13-carboxylate?
ethyl (2Z,7Z)-2-trimethylsilyl-4-oxatricyclo[9.5.0.03,7]hexadeca-1(11),2,7,13-tetraene-13-carboxylate has a molecular weight of 358.55 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,7Z)-2-trimethylsilyl-4-oxatricyclo[9.5.0.03,7]hexadeca-1(11),2,7,13-tetraene-13-carboxylate is sourced from PubChem (CID 102031608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).