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

C24H36O6Si — CID 54253172

IUPAC6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2,4-dimethylhex-4-enoic acid
SMILESCOc1c(C)c2c(c(O[Si](C)(C)C(C)(C)C)c1CC=C(C)CC(C)C(=O)O)C(=O)OC2
InChIInChI=1S/C24H36O6Si/c1-14(12-15(2)22(25)26)10-11-17-20(28-7)16(3)18-13-29-23(27)19(18)21(17)30-31(8,9)24(4,5)6/h10,15H,11-13H2,1-9H3,(H,25,26)
InChIKeyQYEOHQHKKYFKAK-UHFFFAOYSA-N
MW448.63 g/mol
LogP5.66
Rot. Bonds8

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

6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2,4-dimethylhex-4-enoic acid (PubChem CID 54253172) has the molecular formula C24H36O6Si and a molecular weight of 448.63 g/mol. Its IUPAC name is 6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2,4-dimethylhex-4-enoic acid.

Molecular Properties

Compound Name6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2,4-dimethylhex-4-enoic acid
PubChem CID54253172
Molecular FormulaC24H36O6Si
Molecular Weight448.63 g/mol
Exact Mass448.23
IUPAC Name6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2,4-dimethylhex-4-enoic acid
SMILESCOc1c(C)c2c(c(O[Si](C)(C)C(C)(C)C)c1CC=C(C)CC(C)C(=O)O)C(=O)OC2
InChIInChI=1S/C24H36O6Si/c1-14(12-15(2)22(25)26)10-11-17-20(28-7)16(3)18-13-29-23(27)19(18)21(17)30-31(8,9)24(4,5)6/h10,15H,11-13H2,1-9H3,(H,25,26)
InChIKeyQYEOHQHKKYFKAK-UHFFFAOYSA-N
XLogP5.66
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.63
LogP ≤ 55.66
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-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 54555300
6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2,4-dimethylhex-4-enoic acid
CID 54097556
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
(2S)-6-(4-isocyanato-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2,4-dimethylhex-4-enoic acid
CID 173309591
(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-(2-oxopropyl)hex-4-enoic acid
CID 59981603
(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-3,4-dimethylhex-4-enoic acid
CID 22860598
6-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 67854287
(2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]propanoic acid
CID 73355587
7-[tert-butyl(dimethyl)silyl]oxy-6-(2-hydroxy-3,6,7,8,8-pentamethyl-7-silyloxynon-3-enyl)-5-methoxy-4-methyl-3H-2-benzofuran-1-one
CID 131719273
6-(4-bromo-3-methylbut-2-enyl)-5-methoxy-7-(1-methoxyethoxymethoxy)-4-methyl-3H-2-benzofuran-1-one
CID 67019129
(E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 57459869
(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-(2-morpholin-4-ylethyl)hex-4-enoic acid
CID 67416139

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]-2,4-dimethylhex-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]-2,4-dimethylhex-4-enoic acid (CID 54253172) is 6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2,4-dimethylhex-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]-2,4-dimethylhex-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]-2,4-dimethylhex-4-enoic acid is COc1c(C)c2c(c(O[Si](C)(C)C(C)(C)C)c1CC=C(C)CC(C)C(=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]-2,4-dimethylhex-4-enoic acid?
The InChIKey is QYEOHQHKKYFKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O6Si/c1-14(12-15(2)22(25)26)10-11-17-20(28-7)16(3)18-13-29-23(27)19(18)21(17)30-31(8,9)24(4,5)6/h10,15H,11-13H2,1-9H3,(H,25,26).
What are the key properties of 6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2,4-dimethylhex-4-enoic acid?
6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2,4-dimethylhex-4-enoic acid has a molecular weight of 448.63 g/mol, XLogP of 5.66, 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]-2,4-dimethylhex-4-enoic acid is sourced from PubChem (CID 54253172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).