6-[(E)-3-hydroxybut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one

C19H28O5Si — CID 142968539

IUPAC6-[(E)-3-hydroxybut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
SMILESCOc1c(C)c2c(c(OCC[Si](C)(C)C)c1C/C=C(\C)O)C(=O)OC2
InChIInChI=1S/C19H28O5Si/c1-12(20)7-8-14-17(22-3)13(2)15-11-24-19(21)16(15)18(14)23-9-10-25(4,5)6/h7,20H,8-11H2,1-6H3/b12-7+
InChIKeyBZJHVKPOARMINW-KPKJPENVSA-N
MW364.51 g/mol
LogP4.40
Rot. Bonds7

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

6-[(E)-3-hydroxybut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one (PubChem CID 142968539) has the molecular formula C19H28O5Si and a molecular weight of 364.51 g/mol. Its IUPAC name is 6-[(E)-3-hydroxybut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name6-[(E)-3-hydroxybut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
PubChem CID142968539
Molecular FormulaC19H28O5Si
Molecular Weight364.51 g/mol
Exact Mass364.17
IUPAC Name6-[(E)-3-hydroxybut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
SMILESCOc1c(C)c2c(c(OCC[Si](C)(C)C)c1C/C=C(\C)O)C(=O)OC2
InChIInChI=1S/C19H28O5Si/c1-12(20)7-8-14-17(22-3)13(2)15-11-24-19(21)16(15)18(14)23-9-10-25(4,5)6/h7,20H,8-11H2,1-6H3/b12-7+
InChIKeyBZJHVKPOARMINW-KPKJPENVSA-N
XLogP4.40
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 57459869
2-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]acetaldehyde
CID 57478686
6-[(2E)-3-acetylpenta-2,4-dienyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
CID 58521382
2-trimethylsilylethyl (E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 142962335
6-[(E)-4-(3,3-dihydroxyoxiran-2-yl)-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
CID 163708457
6-[(E)-4-diphenoxyphosphoryl-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
CID 57459871
4-[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]butanal
CID 142962638
5-methoxy-4-methyl-6-[(E)-3-methyl-6-oxohept-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;2-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]acetaldehyde;thiourea
CID 161341274
[4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphanium
CID 163917628
2-[benzyl-[4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl dihydrogen phosphate
CID 140571385
3-diethoxyphosphoryl-5-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-propan-2-ylpent-3-enenitrile
CID 87927493
7-hydroxy-5-methoxy-4-methyl-6-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
CID 11118869

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-hydroxybut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one?
The IUPAC name of 6-[(E)-3-hydroxybut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one (CID 142968539) is 6-[(E)-3-hydroxybut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one.
What is the SMILES notation for 6-[(E)-3-hydroxybut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one?
The canonical SMILES for 6-[(E)-3-hydroxybut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one is COc1c(C)c2c(c(OCC[Si](C)(C)C)c1C/C=C(\C)O)C(=O)OC2.
What is the InChIKey of 6-[(E)-3-hydroxybut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one?
The InChIKey is BZJHVKPOARMINW-KPKJPENVSA-N. The full InChI is InChI=1S/C19H28O5Si/c1-12(20)7-8-14-17(22-3)13(2)15-11-24-19(21)16(15)18(14)23-9-10-25(4,5)6/h7,20H,8-11H2,1-6H3/b12-7+.
What are the key properties of 6-[(E)-3-hydroxybut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one?
6-[(E)-3-hydroxybut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one has a molecular weight of 364.51 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-hydroxybut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one is sourced from PubChem (CID 142968539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).