5-amino-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol;2-benzofuran-1,3-dione;2-[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]isoindole-1,3-dione;bis(N-[2-[2-[2-[[5-(1,3-dioxoisoindol-2-yl)-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]propan-2-yloxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide);2,2,2-trifluoro-N-[2-[2-(2-methoxypropan-2-yloxy)ethoxy]ethyl]acetamide

C88H116F9N7O39 — CID 159797459

IUPAC5-amino-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol;2-benzofuran-1,3-dione;2-[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]isoindole-1,3-dione;bis(N-[2-[2-[2-[[5-(1,3-dioxoisoindol-2-yl)-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]propan-2-yloxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide);2,2,2-trifluoro-N-[2-[2-(2-methoxypropan-2-yloxy)ethoxy]ethyl]acetamide
SMILESCOC(C)(C)OCCOCCNC(=O)C(F)(F)F.COC1OC(CO)C(O)C(O)C1N.COC1OC(CO)C(O)C(O)C1N1C(=O)c2ccccc2C1=O.COC1OC(COC(C)(C)OCCOCCNC(=O)C(F)(F)F)C(O)C(O)C1N1C(=O)c2ccccc2C1=O.COC1OC(COC(C)(C)OCCOCCNC(=O)C(F)(F)F)C(O)C(O)C1N1C(=O)c2ccccc2C1=O.O=C1OC(=O)c2ccccc21
InChIInChI=1S/2C24H31F3N2O10.C15H17NO7.C10H18F3NO4.C8H4O3.C7H15NO5/c2*1-23(2,37-11-10-36-9-8-28-22(34)24(25,26)27)38-12-15-17(30)18(31)16(21(35-3)39-15)29-19(32)13-6-4-5-7-14(13)20(29)33;1-22-15-10(12(19)11(18)9(6-17)23-15)16-13(20)7-4-2-3-5-8(7)14(16)21;1-9(2,16-3)18-7-6-17-5-4-14-8(15)10(11,12)13;9-7-5-3-1-2-4-6(5)8(10)11-7;1-12-7-4(8)6(11)5(10)3(2-9)13-7/h2*4-7,15-18,21,30-31H,8-12H2,1-3H3,(H,28,34);2-5,9-12,15,17-19H,6H2,1H3;4-7H2,1-3H3,(H,14,15);1-4H;3-7,9-11H,2,8H2,1H3
InChIKeyNJIVUIGOFFNJTH-UHFFFAOYSA-N
MW2066.89 g/mol
LogP-1.37
Rot. Bonds37

About 5-amino-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol;2-benzofuran-1,3-dione;2-[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]isoindole-1,3-dione;bis(N-[2-[2-[2-[[5-(1,3-dioxoisoindol-2-yl)-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]propan-2-yloxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide);2,2,2-trifluoro-N-[2-[2-(2-methoxypropan-2-yloxy)ethoxy]ethyl]acetamide

5-amino-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol;2-benzofuran-1,3-dione;2-[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]isoindole-1,3-dione;bis(N-[2-[2-[2-[[5-(1,3-dioxoisoindol-2-yl)-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]propan-2-yloxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide);2,2,2-trifluoro-N-[2-[2-(2-methoxypropan-2-yloxy)ethoxy]ethyl]acetamide (PubChem CID 159797459) has the molecular formula C88H116F9N7O39 and a molecular weight of 2066.89 g/mol. Its IUPAC name is 5-amino-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol;2-benzofuran-1,3-dione;2-[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]isoindole-1,3-dione;bis(N-[2-[2-[2-[[5-(1,3-dioxoisoindol-2-yl)-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]propan-2-yloxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide);2,2,2-trifluoro-N-[2-[2-(2-methoxypropan-2-yloxy)ethoxy]ethyl]acetamide.

Molecular Properties

Compound Name5-amino-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol;2-benzofuran-1,3-dione;2-[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]isoindole-1,3-dione;bis(N-[2-[2-[2-[[5-(1,3-dioxoisoindol-2-yl)-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]propan-2-yloxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide);2,2,2-trifluoro-N-[2-[2-(2-methoxypropan-2-yloxy)ethoxy]ethyl]acetamide
PubChem CID159797459
Molecular FormulaC88H116F9N7O39
Molecular Weight2066.89 g/mol
Exact Mass2065.72
IUPAC Name5-amino-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol;2-benzofuran-1,3-dione;2-[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]isoindole-1,3-dione;bis(N-[2-[2-[2-[[5-(1,3-dioxoisoindol-2-yl)-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]propan-2-yloxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide);2,2,2-trifluoro-N-[2-[2-(2-methoxypropan-2-yloxy)ethoxy]ethyl]acetamide
SMILESCOC(C)(C)OCCOCCNC(=O)C(F)(F)F.COC1OC(CO)C(O)C(O)C1N.COC1OC(CO)C(O)C(O)C1N1C(=O)c2ccccc2C1=O.COC1OC(COC(C)(C)OCCOCCNC(=O)C(F)(F)F)C(O)C(O)C1N1C(=O)c2ccccc2C1=O.COC1OC(COC(C)(C)OCCOCCNC(=O)C(F)(F)F)C(O)C(O)C1N1C(=O)c2ccccc2C1=O.O=C1OC(=O)c2ccccc21
InChIInChI=1S/2C24H31F3N2O10.C15H17NO7.C10H18F3NO4.C8H4O3.C7H15NO5/c2*1-23(2,37-11-10-36-9-8-28-22(34)24(25,26)27)38-12-15-17(30)18(31)16(21(35-3)39-15)29-19(32)13-6-4-5-7-14(13)20(29)33;1-22-15-10(12(19)11(18)9(6-17)23-15)16-13(20)7-4-2-3-5-8(7)14(16)21;1-9(2,16-3)18-7-6-17-5-4-14-8(15)10(11,12)13;9-7-5-3-1-2-4-6(5)8(10)11-7;1-12-7-4(8)6(11)5(10)3(2-9)13-7/h2*4-7,15-18,21,30-31H,8-12H2,1-3H3,(H,28,34);2-5,9-12,15,17-19H,6H2,1H3;4-7H2,1-3H3,(H,14,15);1-4H;3-7,9-11H,2,8H2,1H3
InChIKeyNJIVUIGOFFNJTH-UHFFFAOYSA-N
XLogP-1.37
TPSA628.04 Ų
H-Bond Donors14
H-Bond Acceptors40
Rotatable Bonds37
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002066.89
LogP ≤ 5-1.37
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-amino-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol;2-benzofuran-1,3-dione;2-[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]isoindole-1,3-dione;bis(N-[2-[2-[2-[[5-(1,3-dioxoisoindol-2-yl)-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]propan-2-yloxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide);2,2,2-trifluoro-N-[2-[2-(2-methoxypropan-2-yloxy)ethoxy]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol;2-benzofuran-1,3-dione;2-[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]isoindole-1,3-dione;bis(N-[2-[2-[2-[[5-(1,3-dioxoisoindol-2-yl)-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]propan-2-yloxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide);2,2,2-trifluoro-N-[2-[2-(2-methoxypropan-2-yloxy)ethoxy]ethyl]acetamide?
The IUPAC name of 5-amino-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol;2-benzofuran-1,3-dione;2-[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]isoindole-1,3-dione;bis(N-[2-[2-[2-[[5-(1,3-dioxoisoindol-2-yl)-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]propan-2-yloxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide);2,2,2-trifluoro-N-[2-[2-(2-methoxypropan-2-yloxy)ethoxy]ethyl]acetamide (CID 159797459) is 5-amino-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol;2-benzofuran-1,3-dione;2-[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]isoindole-1,3-dione;bis(N-[2-[2-[2-[[5-(1,3-dioxoisoindol-2-yl)-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]propan-2-yloxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide);2,2,2-trifluoro-N-[2-[2-(2-methoxypropan-2-yloxy)ethoxy]ethyl]acetamide.
What is the SMILES notation for 5-amino-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol;2-benzofuran-1,3-dione;2-[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]isoindole-1,3-dione;bis(N-[2-[2-[2-[[5-(1,3-dioxoisoindol-2-yl)-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]propan-2-yloxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide);2,2,2-trifluoro-N-[2-[2-(2-methoxypropan-2-yloxy)ethoxy]ethyl]acetamide?
The canonical SMILES for 5-amino-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol;2-benzofuran-1,3-dione;2-[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]isoindole-1,3-dione;bis(N-[2-[2-[2-[[5-(1,3-dioxoisoindol-2-yl)-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]propan-2-yloxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide);2,2,2-trifluoro-N-[2-[2-(2-methoxypropan-2-yloxy)ethoxy]ethyl]acetamide is COC(C)(C)OCCOCCNC(=O)C(F)(F)F.COC1OC(CO)C(O)C(O)C1N.COC1OC(CO)C(O)C(O)C1N1C(=O)c2ccccc2C1=O.COC1OC(COC(C)(C)OCCOCCNC(=O)C(F)(F)F)C(O)C(O)C1N1C(=O)c2ccccc2C1=O.COC1OC(COC(C)(C)OCCOCCNC(=O)C(F)(F)F)C(O)C(O)C1N1C(=O)c2ccccc2C1=O.O=C1OC(=O)c2ccccc21.
What is the InChIKey of 5-amino-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol;2-benzofuran-1,3-dione;2-[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]isoindole-1,3-dione;bis(N-[2-[2-[2-[[5-(1,3-dioxoisoindol-2-yl)-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]propan-2-yloxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide);2,2,2-trifluoro-N-[2-[2-(2-methoxypropan-2-yloxy)ethoxy]ethyl]acetamide?
The InChIKey is NJIVUIGOFFNJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H31F3N2O10.C15H17NO7.C10H18F3NO4.C8H4O3.C7H15NO5/c2*1-23(2,37-11-10-36-9-8-28-22(34)24(25,26)27)38-12-15-17(30)18(31)16(21(35-3)39-15)29-19(32)13-6-4-5-7-14(13)20(29)33;1-22-15-10(12(19)11(18)9(6-17)23-15)16-13(20)7-4-2-3-5-8(7)14(16)21;1-9(2,16-3)18-7-6-17-5-4-14-8(15)10(11,12)13;9-7-5-3-1-2-4-6(5)8(10)11-7;1-12-7-4(8)6(11)5(10)3(2-9)13-7/h2*4-7,15-18,21,30-31H,8-12H2,1-3H3,(H,28,34);2-5,9-12,15,17-19H,6H2,1H3;4-7H2,1-3H3,(H,14,15);1-4H;3-7,9-11H,2,8H2,1H3.
What are the key properties of 5-amino-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol;2-benzofuran-1,3-dione;2-[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]isoindole-1,3-dione;bis(N-[2-[2-[2-[[5-(1,3-dioxoisoindol-2-yl)-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]propan-2-yloxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide);2,2,2-trifluoro-N-[2-[2-(2-methoxypropan-2-yloxy)ethoxy]ethyl]acetamide?
5-amino-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol;2-benzofuran-1,3-dione;2-[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]isoindole-1,3-dione;bis(N-[2-[2-[2-[[5-(1,3-dioxoisoindol-2-yl)-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]propan-2-yloxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide);2,2,2-trifluoro-N-[2-[2-(2-methoxypropan-2-yloxy)ethoxy]ethyl]acetamide has a molecular weight of 2066.89 g/mol, XLogP of -1.37, 37 rotatable bonds, 14 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol;2-benzofuran-1,3-dione;2-[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]isoindole-1,3-dione;bis(N-[2-[2-[2-[[5-(1,3-dioxoisoindol-2-yl)-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]propan-2-yloxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide);2,2,2-trifluoro-N-[2-[2-(2-methoxypropan-2-yloxy)ethoxy]ethyl]acetamide is sourced from PubChem (CID 159797459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).