3-[3-[3-[2-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyloxy]-2-(3,4-dihydroxyphenyl)propanoic acid

C36H30O16 — CID 70166125

IUPAC3-[3-[3-[2-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyloxy]-2-(3,4-dihydroxyphenyl)propanoic acid
SMILESO=C(C=Cc1ccc(O)c2c1C(C(=O)OCC(C(=O)O)c1ccc(O)c(O)c1)C(c1ccc(O)c(O)c1)O2)OCC(C(=O)O)c1ccc(O)c(O)c1
InChIInChI=1S/C36H30O16/c37-22-6-2-17(11-26(22)41)20(34(45)46)14-50-29(44)10-5-16-1-9-25(40)33-30(16)31(32(52-33)19-4-8-24(39)28(43)13-19)36(49)51-15-21(35(47)48)18-3-7-23(38)27(42)12-18/h1-13,20-21,31-32,37-43H,14-15H2,(H,45,46)(H,47,48)
InChIKeyICIUGIAVURXLPM-UHFFFAOYSA-N
MW718.62 g/mol
LogP3.68
Rot. Bonds12

About 3-[3-[3-[2-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyloxy]-2-(3,4-dihydroxyphenyl)propanoic acid

3-[3-[3-[2-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyloxy]-2-(3,4-dihydroxyphenyl)propanoic acid (PubChem CID 70166125) has the molecular formula C36H30O16 and a molecular weight of 718.62 g/mol. Its IUPAC name is 3-[3-[3-[2-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyloxy]-2-(3,4-dihydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-[3-[3-[2-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyloxy]-2-(3,4-dihydroxyphenyl)propanoic acid
PubChem CID70166125
Molecular FormulaC36H30O16
Molecular Weight718.62 g/mol
Exact Mass718.15
IUPAC Name3-[3-[3-[2-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyloxy]-2-(3,4-dihydroxyphenyl)propanoic acid
SMILESO=C(C=Cc1ccc(O)c2c1C(C(=O)OCC(C(=O)O)c1ccc(O)c(O)c1)C(c1ccc(O)c(O)c1)O2)OCC(C(=O)O)c1ccc(O)c(O)c1
InChIInChI=1S/C36H30O16/c37-22-6-2-17(11-26(22)41)20(34(45)46)14-50-29(44)10-5-16-1-9-25(40)33-30(16)31(32(52-33)19-4-8-24(39)28(43)13-19)36(49)51-15-21(35(47)48)18-3-7-23(38)27(42)12-18/h1-13,20-21,31-32,37-43H,14-15H2,(H,45,46)(H,47,48)
InChIKeyICIUGIAVURXLPM-UHFFFAOYSA-N
XLogP3.68
TPSA278.04 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.62
LogP ≤ 53.68
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[2-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyloxy]-2-(3,4-dihydroxyphenyl)propanoic acid?
The IUPAC name of 3-[3-[3-[2-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyloxy]-2-(3,4-dihydroxyphenyl)propanoic acid (CID 70166125) is 3-[3-[3-[2-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyloxy]-2-(3,4-dihydroxyphenyl)propanoic acid.
What is the SMILES notation for 3-[3-[3-[2-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyloxy]-2-(3,4-dihydroxyphenyl)propanoic acid?
The canonical SMILES for 3-[3-[3-[2-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyloxy]-2-(3,4-dihydroxyphenyl)propanoic acid is O=C(C=Cc1ccc(O)c2c1C(C(=O)OCC(C(=O)O)c1ccc(O)c(O)c1)C(c1ccc(O)c(O)c1)O2)OCC(C(=O)O)c1ccc(O)c(O)c1.
What is the InChIKey of 3-[3-[3-[2-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyloxy]-2-(3,4-dihydroxyphenyl)propanoic acid?
The InChIKey is ICIUGIAVURXLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30O16/c37-22-6-2-17(11-26(22)41)20(34(45)46)14-50-29(44)10-5-16-1-9-25(40)33-30(16)31(32(52-33)19-4-8-24(39)28(43)13-19)36(49)51-15-21(35(47)48)18-3-7-23(38)27(42)12-18/h1-13,20-21,31-32,37-43H,14-15H2,(H,45,46)(H,47,48).
What are the key properties of 3-[3-[3-[2-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyloxy]-2-(3,4-dihydroxyphenyl)propanoic acid?
3-[3-[3-[2-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyloxy]-2-(3,4-dihydroxyphenyl)propanoic acid has a molecular weight of 718.62 g/mol, XLogP of 3.68, 12 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[2-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyloxy]-2-(3,4-dihydroxyphenyl)propanoic acid is sourced from PubChem (CID 70166125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).