10-O-propyl 9-O-(2-trimethylsilylethyl) 4-ethoxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate

C24H34O6Si — CID 20798794

IUPAC10-O-propyl 9-O-(2-trimethylsilylethyl) 4-ethoxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate
SMILESCCCOC(=O)C1C2C(=O)CC(c3ccc(OCC)cc32)C1C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C24H34O6Si/c1-6-10-29-24(27)22-20-17-13-15(28-7-2)8-9-16(17)18(14-19(20)25)21(22)23(26)30-11-12-31(3,4)5/h8-9,13,18,20-22H,6-7,10-12,14H2,1-5H3
InChIKeyTXCRINULVTWJNQ-UHFFFAOYSA-N
MW446.62 g/mol
LogP4.31
Rot. Bonds9

About 10-O-propyl 9-O-(2-trimethylsilylethyl) 4-ethoxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate

10-O-propyl 9-O-(2-trimethylsilylethyl) 4-ethoxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate (PubChem CID 20798794) has the molecular formula C24H34O6Si and a molecular weight of 446.62 g/mol. Its IUPAC name is 10-O-propyl 9-O-(2-trimethylsilylethyl) 4-ethoxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate.

Molecular Properties

Compound Name10-O-propyl 9-O-(2-trimethylsilylethyl) 4-ethoxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate
PubChem CID20798794
Molecular FormulaC24H34O6Si
Molecular Weight446.62 g/mol
Exact Mass446.21
IUPAC Name10-O-propyl 9-O-(2-trimethylsilylethyl) 4-ethoxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate
SMILESCCCOC(=O)C1C2C(=O)CC(c3ccc(OCC)cc32)C1C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C24H34O6Si/c1-6-10-29-24(27)22-20-17-13-15(28-7-2)8-9-16(17)18(14-19(20)25)21(22)23(26)30-11-12-31(3,4)5/h8-9,13,18,20-22H,6-7,10-12,14H2,1-5H3
InChIKeyTXCRINULVTWJNQ-UHFFFAOYSA-N
XLogP4.31
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.62
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 10-O-propyl 9-O-(2-trimethylsilylethyl) 4-ethoxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-O-propyl 9-O-(2-trimethylsilylethyl) 4-ethoxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?
The IUPAC name of 10-O-propyl 9-O-(2-trimethylsilylethyl) 4-ethoxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate (CID 20798794) is 10-O-propyl 9-O-(2-trimethylsilylethyl) 4-ethoxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate.
What is the SMILES notation for 10-O-propyl 9-O-(2-trimethylsilylethyl) 4-ethoxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?
The canonical SMILES for 10-O-propyl 9-O-(2-trimethylsilylethyl) 4-ethoxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate is CCCOC(=O)C1C2C(=O)CC(c3ccc(OCC)cc32)C1C(=O)OCC[Si](C)(C)C.
What is the InChIKey of 10-O-propyl 9-O-(2-trimethylsilylethyl) 4-ethoxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?
The InChIKey is TXCRINULVTWJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O6Si/c1-6-10-29-24(27)22-20-17-13-15(28-7-2)8-9-16(17)18(14-19(20)25)21(22)23(26)30-11-12-31(3,4)5/h8-9,13,18,20-22H,6-7,10-12,14H2,1-5H3.
What are the key properties of 10-O-propyl 9-O-(2-trimethylsilylethyl) 4-ethoxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?
10-O-propyl 9-O-(2-trimethylsilylethyl) 4-ethoxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate has a molecular weight of 446.62 g/mol, XLogP of 4.31, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-propyl 9-O-(2-trimethylsilylethyl) 4-ethoxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate is sourced from PubChem (CID 20798794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).