6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid

C23H34O6Si — CID 54555300

IUPAC6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
SMILESCOc1c(C)c2c(c(O[Si](C)(C)C(C)(C)C)c1CC=C(C)CCC(=O)O)C(=O)OC2
InChIInChI=1S/C23H34O6Si/c1-14(10-12-18(24)25)9-11-16-20(27-6)15(2)17-13-28-22(26)19(17)21(16)29-30(7,8)23(3,4)5/h9H,10-13H2,1-8H3,(H,24,25)
InChIKeyZMTFSZLFEGAGIR-UHFFFAOYSA-N
MW434.61 g/mol
LogP5.41
Rot. Bonds8

About 6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid

6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid (PubChem CID 54555300) has the molecular formula C23H34O6Si and a molecular weight of 434.61 g/mol. Its IUPAC name is 6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
PubChem CID54555300
Molecular FormulaC23H34O6Si
Molecular Weight434.61 g/mol
Exact Mass434.21
IUPAC Name6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
SMILESCOc1c(C)c2c(c(O[Si](C)(C)C(C)(C)C)c1CC=C(C)CCC(=O)O)C(=O)OC2
InChIInChI=1S/C23H34O6Si/c1-14(10-12-18(24)25)9-11-16-20(27-6)15(2)17-13-28-22(26)19(17)21(16)29-30(7,8)23(3,4)5/h9H,10-13H2,1-8H3,(H,24,25)
InChIKeyZMTFSZLFEGAGIR-UHFFFAOYSA-N
XLogP5.41
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.61
LogP ≤ 55.41
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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Related Compounds

6-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 67854287
6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2,4-dimethylhex-4-enoic acid
CID 54253172
azane;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 68729941
(E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 57459869
5-[(E)-5-carboxy-3-methylpent-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-carboxylic acid
CID 15229923
methyl 1-[4-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]cyclopropane-1-carboxylate
CID 54283230
(E)-6-[6-methoxy-4-(5-methoxy-5-oxopentanoyl)oxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 67854300
(E)-6-(6-methoxy-7-methyl-3-oxo-4-pentoxy-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 67934081
(E)-6-[4-[4-(diethylamino)-4-oxobutanoyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 71506030
(E)-6-[6-methoxy-7-methyl-3-oxo-4-(1-phenylmethoxyethenoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 89424085
6-[[5-[(Z)-5-carboxy-3-methylpent-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 131769923
(3S,5S,6S)-6-[[5-(5-carboxy-3-methylpent-2-enyl)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 57369639

Frequently Asked Questions

What is the IUPAC name of 6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The IUPAC name of 6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid (CID 54555300) is 6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid.
What is the SMILES notation for 6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The canonical SMILES for 6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid is COc1c(C)c2c(c(O[Si](C)(C)C(C)(C)C)c1CC=C(C)CCC(=O)O)C(=O)OC2.
What is the InChIKey of 6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The InChIKey is ZMTFSZLFEGAGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O6Si/c1-14(10-12-18(24)25)9-11-16-20(27-6)15(2)17-13-28-22(26)19(17)21(16)29-30(7,8)23(3,4)5/h9H,10-13H2,1-8H3,(H,24,25).
What are the key properties of 6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid has a molecular weight of 434.61 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid is sourced from PubChem (CID 54555300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).