[(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

C27H44NO9PSi — CID 59794522

IUPAC[(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
SMILESCCOC(=O)[C@H](C)OP(=O)(O)CCNC/C(C)=C/Cc1c(OC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2
InChIInChI=1S/C27H44NO9PSi/c1-9-34-26(29)20(4)37-38(31,32)14-12-28-16-18(2)10-11-21-24(33-5)19(3)22-17-36-27(30)23(22)25(21)35-13-15-39(6,7)8/h10,20,28H,9,11-17H2,1-8H3,(H,31,32)/b18-10+/t20-/m0/s1
InChIKeyMPFOQBSFYHFPER-CYEGBWLXSA-N
MW585.71 g/mol
LogP4.62
Rot. Bonds16

About [(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

[(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 (PubChem CID 59794522) has the molecular formula C27H44NO9PSi and a molecular weight of 585.71 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID59794522
Molecular FormulaC27H44NO9PSi
Molecular Weight585.71 g/mol
Exact Mass585.25
IUPAC Name[(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
SMILESCCOC(=O)[C@H](C)OP(=O)(O)CCNC/C(C)=C/Cc1c(OC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2
InChIInChI=1S/C27H44NO9PSi/c1-9-34-26(29)20(4)37-38(31,32)14-12-28-16-18(2)10-11-21-24(33-5)19(3)22-17-36-27(30)23(22)25(21)35-13-15-39(6,7)8/h10,20,28H,9,11-17H2,1-8H3,(H,31,32)/b18-10+/t20-/m0/s1
InChIKeyMPFOQBSFYHFPER-CYEGBWLXSA-N
XLogP4.62
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.71
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCOC(=O)[C@H](C)OP(=O)(O)CCNC/C(C)=C/Cc1c(OC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2.
What is the InChIKey of [(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?
The InChIKey is MPFOQBSFYHFPER-CYEGBWLXSA-N. The full InChI is InChI=1S/C27H44NO9PSi/c1-9-34-26(29)20(4)37-38(31,32)14-12-28-16-18(2)10-11-21-24(33-5)19(3)22-17-36-27(30)23(22)25(21)35-13-15-39(6,7)8/h10,20,28H,9,11-17H2,1-8H3,(H,31,32)/b18-10+/t20-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 585.71 g/mol, XLogP of 4.62, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 59794522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).