[6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methyl-2-(2-trimethylsilylethoxycarbonylsulfamoylamino)hex-4-enyl]phosphonic acid

C28H49N2O11PSSi2 — CID 154432002

IUPAC[6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methyl-2-(2-trimethylsilylethoxycarbonylsulfamoylamino)hex-4-enyl]phosphonic acid
SMILESCOc1c(C)c2c(c(OCC[Si](C)(C)C)c1CC=C(C)CC(CP(=O)(O)O)NS(=O)(=O)NC(=O)OCC[Si](C)(C)C)C(=O)OC2
InChIInChI=1S/C28H49N2O11PSSi2/c1-19(16-21(18-42(33,34)35)29-43(36,37)30-28(32)40-13-15-45(7,8)9)10-11-22-25(38-3)20(2)23-17-41-27(31)24(23)26(22)39-12-14-44(4,5)6/h10,21,29H,11-18H2,1-9H3,(H,30,32)(H2,33,34,35)
InChIKeyYYIZDFLYEUSIOJ-UHFFFAOYSA-N
MW708.92 g/mol
LogP4.72
Rot. Bonds17

About [6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methyl-2-(2-trimethylsilylethoxycarbonylsulfamoylamino)hex-4-enyl]phosphonic acid

[6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methyl-2-(2-trimethylsilylethoxycarbonylsulfamoylamino)hex-4-enyl]phosphonic acid (PubChem CID 154432002) has the molecular formula C28H49N2O11PSSi2 and a molecular weight of 708.92 g/mol. Its IUPAC name is [6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methyl-2-(2-trimethylsilylethoxycarbonylsulfamoylamino)hex-4-enyl]phosphonic acid.

Molecular Properties

Compound Name[6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methyl-2-(2-trimethylsilylethoxycarbonylsulfamoylamino)hex-4-enyl]phosphonic acid
PubChem CID154432002
Molecular FormulaC28H49N2O11PSSi2
Molecular Weight708.92 g/mol
Exact Mass708.23
IUPAC Name[6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methyl-2-(2-trimethylsilylethoxycarbonylsulfamoylamino)hex-4-enyl]phosphonic acid
SMILESCOc1c(C)c2c(c(OCC[Si](C)(C)C)c1CC=C(C)CC(CP(=O)(O)O)NS(=O)(=O)NC(=O)OCC[Si](C)(C)C)C(=O)OC2
InChIInChI=1S/C28H49N2O11PSSi2/c1-19(16-21(18-42(33,34)35)29-43(36,37)30-28(32)40-13-15-45(7,8)9)10-11-22-25(38-3)20(2)23-17-41-27(31)24(23)26(22)39-12-14-44(4,5)6/h10,21,29H,11-18H2,1-9H3,(H,30,32)(H2,33,34,35)
InChIKeyYYIZDFLYEUSIOJ-UHFFFAOYSA-N
XLogP4.72
TPSA186.79 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.92
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methyl-2-(2-trimethylsilylethoxycarbonylsulfamoylamino)hex-4-enyl]phosphonic acid with MolForge

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Related Compounds

2-trimethylsilylethyl (E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 142962335
acetonitrile;[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-1-methoxy-4-methyl-1-oxohex-4-en-2-yl]phosphonic acid;methyl (E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-[methoxy(methyl)phosphoryl]-4-methylhex-4-enoate
CID 159515926
(E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 57459869
6-[(E)-3-hydroxybut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
CID 142968539
(2S)-2-[hydroxy-[9-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-7-methyl-5-(2-trimethylsilylethoxycarbonyl)nona-2,7-dienyl]phosphoryl]oxypropanoic acid
CID 90955590
[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-[2-[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl]phosphinic acid
CID 59794522
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)-4-diphenoxyphosphoryl-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
CID 57459871
6-[(2E)-3-acetylpenta-2,4-dienyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
CID 58521382
(E)-N-(2-diethoxyphosphorylethyl)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enamide;2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]ethylphosphonic acid
CID 162125770
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
2-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]acetaldehyde
CID 57478686

Frequently Asked Questions

What is the IUPAC name of [6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methyl-2-(2-trimethylsilylethoxycarbonylsulfamoylamino)hex-4-enyl]phosphonic acid?
The IUPAC name of [6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methyl-2-(2-trimethylsilylethoxycarbonylsulfamoylamino)hex-4-enyl]phosphonic acid (CID 154432002) is [6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methyl-2-(2-trimethylsilylethoxycarbonylsulfamoylamino)hex-4-enyl]phosphonic acid.
What is the SMILES notation for [6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methyl-2-(2-trimethylsilylethoxycarbonylsulfamoylamino)hex-4-enyl]phosphonic acid?
The canonical SMILES for [6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methyl-2-(2-trimethylsilylethoxycarbonylsulfamoylamino)hex-4-enyl]phosphonic acid is COc1c(C)c2c(c(OCC[Si](C)(C)C)c1CC=C(C)CC(CP(=O)(O)O)NS(=O)(=O)NC(=O)OCC[Si](C)(C)C)C(=O)OC2.
What is the InChIKey of [6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methyl-2-(2-trimethylsilylethoxycarbonylsulfamoylamino)hex-4-enyl]phosphonic acid?
The InChIKey is YYIZDFLYEUSIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49N2O11PSSi2/c1-19(16-21(18-42(33,34)35)29-43(36,37)30-28(32)40-13-15-45(7,8)9)10-11-22-25(38-3)20(2)23-17-41-27(31)24(23)26(22)39-12-14-44(4,5)6/h10,21,29H,11-18H2,1-9H3,(H,30,32)(H2,33,34,35).
What are the key properties of [6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methyl-2-(2-trimethylsilylethoxycarbonylsulfamoylamino)hex-4-enyl]phosphonic acid?
[6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methyl-2-(2-trimethylsilylethoxycarbonylsulfamoylamino)hex-4-enyl]phosphonic acid has a molecular weight of 708.92 g/mol, XLogP of 4.72, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methyl-2-(2-trimethylsilylethoxycarbonylsulfamoylamino)hex-4-enyl]phosphonic acid is sourced from PubChem (CID 154432002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).