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

C27H44O6Si2 — CID 142962335

IUPAC2-trimethylsilylethyl (E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
SMILESCOc1c(C)c2c(c(OCC[Si](C)(C)C)c1C/C=C(\C)CCC(=O)OCC[Si](C)(C)C)C(=O)OC2
InChIInChI=1S/C27H44O6Si2/c1-19(11-13-23(28)31-14-16-34(4,5)6)10-12-21-25(30-3)20(2)22-18-33-27(29)24(22)26(21)32-15-17-35(7,8)9/h10H,11-18H2,1-9H3/b19-10+
InChIKeyXYQZQPGBRLAWCU-VXLYETTFSA-N
MW520.82 g/mol
LogP6.54
Rot. Bonds13

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

2-trimethylsilylethyl (E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (PubChem CID 142962335) has the molecular formula C27H44O6Si2 and a molecular weight of 520.82 g/mol. Its IUPAC name is 2-trimethylsilylethyl (E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.

Molecular Properties

Compound Name2-trimethylsilylethyl (E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
PubChem CID142962335
Molecular FormulaC27H44O6Si2
Molecular Weight520.82 g/mol
Exact Mass520.27
IUPAC Name2-trimethylsilylethyl (E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
SMILESCOc1c(C)c2c(c(OCC[Si](C)(C)C)c1C/C=C(\C)CCC(=O)OCC[Si](C)(C)C)C(=O)OC2
InChIInChI=1S/C27H44O6Si2/c1-19(11-13-23(28)31-14-16-34(4,5)6)10-12-21-25(30-3)20(2)22-18-33-27(29)24(22)26(21)32-15-17-35(7,8)9/h10H,11-18H2,1-9H3/b19-10+
InChIKeyXYQZQPGBRLAWCU-VXLYETTFSA-N
XLogP6.54
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.82
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

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
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
6-[(E)-3-hydroxybut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
CID 142968539
6-[(2E)-3-acetylpenta-2,4-dienyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
CID 58521382
2-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]acetaldehyde
CID 57478686
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
methyl 6-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 85115677
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
6-[(E)-4-diphenoxyphosphoryl-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
CID 57459871
(E)-6-(6-methoxy-7-methyl-3-oxo-4-pentoxy-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 67934081
3-methylbutyl 6-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 54572295
[4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphanium
CID 163917628

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The IUPAC name of 2-trimethylsilylethyl (E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (CID 142962335) is 2-trimethylsilylethyl (E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.
What is the SMILES notation for 2-trimethylsilylethyl (E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The canonical SMILES for 2-trimethylsilylethyl (E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is COc1c(C)c2c(c(OCC[Si](C)(C)C)c1C/C=C(\C)CCC(=O)OCC[Si](C)(C)C)C(=O)OC2.
What is the InChIKey of 2-trimethylsilylethyl (E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The InChIKey is XYQZQPGBRLAWCU-VXLYETTFSA-N. The full InChI is InChI=1S/C27H44O6Si2/c1-19(11-13-23(28)31-14-16-34(4,5)6)10-12-21-25(30-3)20(2)22-18-33-27(29)24(22)26(21)32-15-17-35(7,8)9/h10H,11-18H2,1-9H3/b19-10+.
What are the key properties of 2-trimethylsilylethyl (E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
2-trimethylsilylethyl (E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate has a molecular weight of 520.82 g/mol, XLogP of 6.54, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is sourced from PubChem (CID 142962335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).