(E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid

C22H32O6Si — CID 57459869

IUPAC(E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
SMILESCOc1c(C)c2c(c(OCC[Si](C)(C)C)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
InChIInChI=1S/C22H32O6Si/c1-14(8-10-18(23)24)7-9-16-20(26-3)15(2)17-13-28-22(25)19(17)21(16)27-11-12-29(4,5)6/h7H,8-13H2,1-6H3,(H,23,24)/b14-7+
InChIKeyZRHNJZLBUBPJLW-VGOFMYFVSA-N
MW420.58 g/mol
LogP4.74
Rot. Bonds10

About (E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid

(E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid (PubChem CID 57459869) has the molecular formula C22H32O6Si and a molecular weight of 420.58 g/mol. Its IUPAC name is (E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
PubChem CID57459869
Molecular FormulaC22H32O6Si
Molecular Weight420.58 g/mol
Exact Mass420.20
IUPAC Name(E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
SMILESCOc1c(C)c2c(c(OCC[Si](C)(C)C)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
InChIInChI=1S/C22H32O6Si/c1-14(8-10-18(23)24)7-9-16-20(26-3)15(2)17-13-28-22(25)19(17)21(16)27-11-12-29(4,5)6/h7H,8-13H2,1-6H3,(H,23,24)/b14-7+
InChIKeyZRHNJZLBUBPJLW-VGOFMYFVSA-N
XLogP4.74
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The IUPAC name of (E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid (CID 57459869) is (E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid.
What is the SMILES notation for (E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The canonical SMILES for (E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid is COc1c(C)c2c(c(OCC[Si](C)(C)C)c1C/C=C(\C)CCC(=O)O)C(=O)OC2.
What is the InChIKey of (E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The InChIKey is ZRHNJZLBUBPJLW-VGOFMYFVSA-N. The full InChI is InChI=1S/C22H32O6Si/c1-14(8-10-18(23)24)7-9-16-20(26-3)15(2)17-13-28-22(25)19(17)21(16)27-11-12-29(4,5)6/h7H,8-13H2,1-6H3,(H,23,24)/b14-7+.
What are the key properties of (E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
(E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid has a molecular weight of 420.58 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid is sourced from PubChem (CID 57459869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).