6-[(2E)-3-acetylpenta-2,4-dienyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one

C22H30O5Si — CID 58521382

IUPAC6-[(2E)-3-acetylpenta-2,4-dienyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
SMILESC=C/C(=C\Cc1c(OC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2)C(C)=O
InChIInChI=1S/C22H30O5Si/c1-8-16(15(3)23)9-10-17-20(25-4)14(2)18-13-27-22(24)19(18)21(17)26-11-12-28(5,6)7/h8-9H,1,10-13H2,2-7H3/b16-9+
InChIKeyWASJTJKTCSOSTK-CXUHLZMHSA-N
MW402.56 g/mol
LogP4.63
Rot. Bonds9

About 6-[(2E)-3-acetylpenta-2,4-dienyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one

6-[(2E)-3-acetylpenta-2,4-dienyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one (PubChem CID 58521382) has the molecular formula C22H30O5Si and a molecular weight of 402.56 g/mol. Its IUPAC name is 6-[(2E)-3-acetylpenta-2,4-dienyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name6-[(2E)-3-acetylpenta-2,4-dienyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
PubChem CID58521382
Molecular FormulaC22H30O5Si
Molecular Weight402.56 g/mol
Exact Mass402.19
IUPAC Name6-[(2E)-3-acetylpenta-2,4-dienyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
SMILESC=C/C(=C\Cc1c(OC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2)C(C)=O
InChIInChI=1S/C22H30O5Si/c1-8-16(15(3)23)9-10-17-20(25-4)14(2)18-13-27-22(24)19(18)21(17)26-11-12-28(5,6)7/h8-9H,1,10-13H2,2-7H3/b16-9+
InChIKeyWASJTJKTCSOSTK-CXUHLZMHSA-N
XLogP4.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-3-acetylpenta-2,4-dienyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one?
The IUPAC name of 6-[(2E)-3-acetylpenta-2,4-dienyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one (CID 58521382) is 6-[(2E)-3-acetylpenta-2,4-dienyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one.
What is the SMILES notation for 6-[(2E)-3-acetylpenta-2,4-dienyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one?
The canonical SMILES for 6-[(2E)-3-acetylpenta-2,4-dienyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one is C=C/C(=C\Cc1c(OC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2)C(C)=O.
What is the InChIKey of 6-[(2E)-3-acetylpenta-2,4-dienyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one?
The InChIKey is WASJTJKTCSOSTK-CXUHLZMHSA-N. The full InChI is InChI=1S/C22H30O5Si/c1-8-16(15(3)23)9-10-17-20(25-4)14(2)18-13-27-22(24)19(18)21(17)26-11-12-28(5,6)7/h8-9H,1,10-13H2,2-7H3/b16-9+.
What are the key properties of 6-[(2E)-3-acetylpenta-2,4-dienyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one?
6-[(2E)-3-acetylpenta-2,4-dienyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one has a molecular weight of 402.56 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-3-acetylpenta-2,4-dienyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one is sourced from PubChem (CID 58521382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).