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

C45H65NO17P2Si — CID 159515926

IUPACacetonitrile;[(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
SMILESCC#N.COC(=O)C(C/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)P(=O)(O)O.COC(=O)C(C/C(C)=C/Cc1c(OC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2)P(C)(=O)OC
InChIInChI=1S/C25H39O8PSi.C18H23O9P.C2H3N/c1-16(14-20(24(26)30-4)34(6,28)31-5)10-11-18-22(29-3)17(2)19-15-33-25(27)21(19)23(18)32-12-13-35(7,8)9;1-9(7-13(17(20)26-4)28(22,23)24)5-6-11-15(19)14-12(8-27-18(14)21)10(2)16(11)25-3;1-2-3/h10,20H,11-15H2,1-9H3;5,13,19H,6-8H2,1-4H3,(H2,22,23,24);1H3/b16-10+;9-5+;
InChIKeyMBERBWDIUZVBQZ-XBZLZWTISA-N
MW982.04 g/mol
LogP7.87
Rot. Bonds19

About 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

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 (PubChem CID 159515926) has the molecular formula C45H65NO17P2Si and a molecular weight of 982.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameacetonitrile;[(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
PubChem CID159515926
Molecular FormulaC45H65NO17P2Si
Molecular Weight982.04 g/mol
Exact Mass981.35
IUPAC Nameacetonitrile;[(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
SMILESCC#N.COC(=O)C(C/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)P(=O)(O)O.COC(=O)C(C/C(C)=C/Cc1c(OC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2)P(C)(=O)OC
InChIInChI=1S/C25H39O8PSi.C18H23O9P.C2H3N/c1-16(14-20(24(26)30-4)34(6,28)31-5)10-11-18-22(29-3)17(2)19-15-33-25(27)21(19)23(18)32-12-13-35(7,8)9;1-9(7-13(17(20)26-4)28(22,23)24)5-6-11-15(19)14-12(8-27-18(14)21)10(2)16(11)25-3;1-2-3/h10,20H,11-15H2,1-9H3;5,13,19H,6-8H2,1-4H3,(H2,22,23,24);1H3/b16-10+;9-5+;
InChIKeyMBERBWDIUZVBQZ-XBZLZWTISA-N
XLogP7.87
TPSA260.74 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.04
LogP ≤ 57.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

[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
2-trimethylsilylethyl (E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 142962335
[(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
(E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 57459869
(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
6-[(E)-3-hydroxybut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
CID 142968539
6-[(E)-4-bromo-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;2-diethoxyphosphorylacetonitrile;(E)-2-dimethylphosphoryl-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enenitrile
CID 162256838
(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
6-[(2E)-3-acetylpenta-2,4-dienyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
CID 58521382
(2S)-2-[hydroxy-[2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl]phosphoryl]oxypropanoic acid;2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl-[(1S)-1-propanoyloxyethoxy]phosphinic acid;2-[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl-[(1S)-1-propanoyloxyethoxy]phosphinic acid
CID 158582248
6-[(E)-4-diphenoxyphosphoryl-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
CID 57459871
acetonitrile;6-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxymethylphosphonic acid
CID 162058472

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC#N.COC(=O)C(C/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)P(=O)(O)O.COC(=O)C(C/C(C)=C/Cc1c(OC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2)P(C)(=O)OC.
What is the InChIKey of 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?
The InChIKey is MBERBWDIUZVBQZ-XBZLZWTISA-N. The full InChI is InChI=1S/C25H39O8PSi.C18H23O9P.C2H3N/c1-16(14-20(24(26)30-4)34(6,28)31-5)10-11-18-22(29-3)17(2)19-15-33-25(27)21(19)23(18)32-12-13-35(7,8)9;1-9(7-13(17(20)26-4)28(22,23)24)5-6-11-15(19)14-12(8-27-18(14)21)10(2)16(11)25-3;1-2-3/h10,20H,11-15H2,1-9H3;5,13,19H,6-8H2,1-4H3,(H2,22,23,24);1H3/b16-10+;9-5+;.
What are the key properties of 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?
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 has a molecular weight of 982.04 g/mol, XLogP of 7.87, 19 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159515926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).