2-trimethylsilylethyl 2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate

C20H34O3Si — CID 553423

IUPAC2-trimethylsilylethyl 2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate
SMILESCC1=C(C(=O)OCC[Si](C)(C)C)C2(C)CCCC(C)(C)C2CC1=O
InChIInChI=1S/C20H34O3Si/c1-14-15(21)13-16-19(2,3)9-8-10-20(16,4)17(14)18(22)23-11-12-24(5,6)7/h16H,8-13H2,1-7H3
InChIKeyHUPNTZHZGFREDP-UHFFFAOYSA-N
MW350.58 g/mol
LogP4.99
Rot. Bonds4

About 2-trimethylsilylethyl 2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate

2-trimethylsilylethyl 2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate (PubChem CID 553423) has the molecular formula C20H34O3Si and a molecular weight of 350.58 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate.

Molecular Properties

Compound Name2-trimethylsilylethyl 2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate
PubChem CID553423
Molecular FormulaC20H34O3Si
Molecular Weight350.58 g/mol
Exact Mass350.23
IUPAC Name2-trimethylsilylethyl 2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate
SMILESCC1=C(C(=O)OCC[Si](C)(C)C)C2(C)CCCC(C)(C)C2CC1=O
InChIInChI=1S/C20H34O3Si/c1-14-15(21)13-16-19(2,3)9-8-10-20(16,4)17(14)18(22)23-11-12-24(5,6)7/h16H,8-13H2,1-7H3
InChIKeyHUPNTZHZGFREDP-UHFFFAOYSA-N
XLogP4.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.58
LogP ≤ 54.99
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 2-trimethylsilylethyl 2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate?
The IUPAC name of 2-trimethylsilylethyl 2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate (CID 553423) is 2-trimethylsilylethyl 2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate.
What is the SMILES notation for 2-trimethylsilylethyl 2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate?
The canonical SMILES for 2-trimethylsilylethyl 2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate is CC1=C(C(=O)OCC[Si](C)(C)C)C2(C)CCCC(C)(C)C2CC1=O.
What is the InChIKey of 2-trimethylsilylethyl 2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate?
The InChIKey is HUPNTZHZGFREDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3Si/c1-14-15(21)13-16-19(2,3)9-8-10-20(16,4)17(14)18(22)23-11-12-24(5,6)7/h16H,8-13H2,1-7H3.
What are the key properties of 2-trimethylsilylethyl 2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate?
2-trimethylsilylethyl 2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate has a molecular weight of 350.58 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate is sourced from PubChem (CID 553423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).