ethyl 5-[[3-ethoxycarbonyl-5-[(6-ethoxy-3-ethoxycarbonyl-5-sulfooxy-1-benzofuran-2-yl)methoxy]-6-methoxy-1-benzofuran-2-yl]methoxy]-6-methoxy-2-methyl-1-benzofuran-3-carboxylate

C40H40O18S — CID 71734772

IUPACethyl 5-[[3-ethoxycarbonyl-5-[(6-ethoxy-3-ethoxycarbonyl-5-sulfooxy-1-benzofuran-2-yl)methoxy]-6-methoxy-1-benzofuran-2-yl]methoxy]-6-methoxy-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2cc(OC)c(OCc3oc4cc(OC)c(OCc5oc6cc(OCC)c(OS(=O)(=O)O)cc6c5C(=O)OCC)cc4c3C(=O)OCC)cc12
InChIInChI=1S/C40H40O18S/c1-8-49-31-17-26-23(14-32(31)58-59(44,45)46)37(40(43)52-11-4)34(57-26)19-54-30-13-22-25(16-28(30)48-7)56-33(36(22)39(42)51-10-3)18-53-29-12-21-24(15-27(29)47-6)55-20(5)35(21)38(41)50-9-2/h12-17H,8-11,18-19H2,1-7H3,(H,44,45,46)
InChIKeyYBISQCLZLUCAMY-UHFFFAOYSA-N
MW840.81 g/mol
LogP7.52
Rot. Bonds18

About ethyl 5-[[3-ethoxycarbonyl-5-[(6-ethoxy-3-ethoxycarbonyl-5-sulfooxy-1-benzofuran-2-yl)methoxy]-6-methoxy-1-benzofuran-2-yl]methoxy]-6-methoxy-2-methyl-1-benzofuran-3-carboxylate

ethyl 5-[[3-ethoxycarbonyl-5-[(6-ethoxy-3-ethoxycarbonyl-5-sulfooxy-1-benzofuran-2-yl)methoxy]-6-methoxy-1-benzofuran-2-yl]methoxy]-6-methoxy-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 71734772) has the molecular formula C40H40O18S and a molecular weight of 840.81 g/mol. Its IUPAC name is ethyl 5-[[3-ethoxycarbonyl-5-[(6-ethoxy-3-ethoxycarbonyl-5-sulfooxy-1-benzofuran-2-yl)methoxy]-6-methoxy-1-benzofuran-2-yl]methoxy]-6-methoxy-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[3-ethoxycarbonyl-5-[(6-ethoxy-3-ethoxycarbonyl-5-sulfooxy-1-benzofuran-2-yl)methoxy]-6-methoxy-1-benzofuran-2-yl]methoxy]-6-methoxy-2-methyl-1-benzofuran-3-carboxylate
PubChem CID71734772
Molecular FormulaC40H40O18S
Molecular Weight840.81 g/mol
Exact Mass840.19
IUPAC Nameethyl 5-[[3-ethoxycarbonyl-5-[(6-ethoxy-3-ethoxycarbonyl-5-sulfooxy-1-benzofuran-2-yl)methoxy]-6-methoxy-1-benzofuran-2-yl]methoxy]-6-methoxy-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2cc(OC)c(OCc3oc4cc(OC)c(OCc5oc6cc(OCC)c(OS(=O)(=O)O)cc6c5C(=O)OCC)cc4c3C(=O)OCC)cc12
InChIInChI=1S/C40H40O18S/c1-8-49-31-17-26-23(14-32(31)58-59(44,45)46)37(40(43)52-11-4)34(57-26)19-54-30-13-22-25(16-28(30)48-7)56-33(36(22)39(42)51-10-3)18-53-29-12-21-24(15-27(29)47-6)55-20(5)35(21)38(41)50-9-2/h12-17H,8-11,18-19H2,1-7H3,(H,44,45,46)
InChIKeyYBISQCLZLUCAMY-UHFFFAOYSA-N
XLogP7.52
TPSA228.07 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.81
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze ethyl 5-[[3-ethoxycarbonyl-5-[(6-ethoxy-3-ethoxycarbonyl-5-sulfooxy-1-benzofuran-2-yl)methoxy]-6-methoxy-1-benzofuran-2-yl]methoxy]-6-methoxy-2-methyl-1-benzofuran-3-carboxylate with MolForge

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Related Compounds

2,3,8,9-Tetrahydroxybenzo(1,2-b:4,5-b')bisbenzofuran-6,12-dione
CID 135464206
Kynapcin-24
CID 10093198
Polyozellin
CID 382514
3,6-Bis(acetyloxy)-11,12-dihydroxy-5-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-4-yl acetate
CID 10344454
3,4,2',3',5',6',4"-Hepataacetoxy-p-terphenyl
CID 13889541
5,8-Dimethoxy-4-(4-phenoxybutoxy)psoralen
CID 42631145
5-Methoxy-4-methyl-8-(4-phenoxybutoxy)psoralen
CID 42631478
1-{6-[5-(5-Acetyl-4,7-dimethoxy-benzofuran-6-yloxy)-pentyloxy]-4,7-dimethoxy-benzofuran-5-yl}-ethanone
CID 10196387
1-{6-[6-(5-Acetyl-4,7-dimethoxy-benzofuran-6-yloxy)-hexyloxy]-4,7-dimethoxy-benzofuran-5-yl}-ethanone
CID 10289694
[2-(4-Ethoxyphenyl)-6-methoxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 145988382
1,4-Bis(5-acetyl-4,7-dimethoxybenzofuran-6-yloxy)butane
CID 10239474
4,5-Dimethoxycandidusin A
CID 57333708

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[3-ethoxycarbonyl-5-[(6-ethoxy-3-ethoxycarbonyl-5-sulfooxy-1-benzofuran-2-yl)methoxy]-6-methoxy-1-benzofuran-2-yl]methoxy]-6-methoxy-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-[[3-ethoxycarbonyl-5-[(6-ethoxy-3-ethoxycarbonyl-5-sulfooxy-1-benzofuran-2-yl)methoxy]-6-methoxy-1-benzofuran-2-yl]methoxy]-6-methoxy-2-methyl-1-benzofuran-3-carboxylate (CID 71734772) is ethyl 5-[[3-ethoxycarbonyl-5-[(6-ethoxy-3-ethoxycarbonyl-5-sulfooxy-1-benzofuran-2-yl)methoxy]-6-methoxy-1-benzofuran-2-yl]methoxy]-6-methoxy-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-[[3-ethoxycarbonyl-5-[(6-ethoxy-3-ethoxycarbonyl-5-sulfooxy-1-benzofuran-2-yl)methoxy]-6-methoxy-1-benzofuran-2-yl]methoxy]-6-methoxy-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-[[3-ethoxycarbonyl-5-[(6-ethoxy-3-ethoxycarbonyl-5-sulfooxy-1-benzofuran-2-yl)methoxy]-6-methoxy-1-benzofuran-2-yl]methoxy]-6-methoxy-2-methyl-1-benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2cc(OC)c(OCc3oc4cc(OC)c(OCc5oc6cc(OCC)c(OS(=O)(=O)O)cc6c5C(=O)OCC)cc4c3C(=O)OCC)cc12.
What is the InChIKey of ethyl 5-[[3-ethoxycarbonyl-5-[(6-ethoxy-3-ethoxycarbonyl-5-sulfooxy-1-benzofuran-2-yl)methoxy]-6-methoxy-1-benzofuran-2-yl]methoxy]-6-methoxy-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is YBISQCLZLUCAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40O18S/c1-8-49-31-17-26-23(14-32(31)58-59(44,45)46)37(40(43)52-11-4)34(57-26)19-54-30-13-22-25(16-28(30)48-7)56-33(36(22)39(42)51-10-3)18-53-29-12-21-24(15-27(29)47-6)55-20(5)35(21)38(41)50-9-2/h12-17H,8-11,18-19H2,1-7H3,(H,44,45,46).
What are the key properties of ethyl 5-[[3-ethoxycarbonyl-5-[(6-ethoxy-3-ethoxycarbonyl-5-sulfooxy-1-benzofuran-2-yl)methoxy]-6-methoxy-1-benzofuran-2-yl]methoxy]-6-methoxy-2-methyl-1-benzofuran-3-carboxylate?
ethyl 5-[[3-ethoxycarbonyl-5-[(6-ethoxy-3-ethoxycarbonyl-5-sulfooxy-1-benzofuran-2-yl)methoxy]-6-methoxy-1-benzofuran-2-yl]methoxy]-6-methoxy-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 840.81 g/mol, XLogP of 7.52, 18 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[3-ethoxycarbonyl-5-[(6-ethoxy-3-ethoxycarbonyl-5-sulfooxy-1-benzofuran-2-yl)methoxy]-6-methoxy-1-benzofuran-2-yl]methoxy]-6-methoxy-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 71734772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).