(2R)-2-[(E)-3-[(2S,3S)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid

C36H30O17 — CID 163194441

About (2R)-2-[(E)-3-[(2S,3S)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid

(2R)-2-[(E)-3-[(2S,3S)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid (PubChem CID 163194441) has the molecular formula C36H30O17 and a molecular weight of 734.62 g/mol. Its IUPAC name is (2R)-2-[(E)-3-[(2S,3S)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(E)-3-[(2S,3S)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
• PubChem CID: 163194441
• Molecular Formula: C36H30O17
• Molecular Weight: 734.62 g/mol
• Exact Mass: 734.15
• IUPAC Name: (2R)-2-[(E)-3-[(2S,3S)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
• SMILES: O=C(/C=C/c1cc(O)c(O)c2c1[C@H](C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
• InChI: InChI=1S/C36H30O17/c37-19-5-1-15(9-22(19)40)11-26(34(46)47)51-28(44)8-4-17-13-25(43)31(45)33-29(17)30(32(53-33)18-3-7-21(39)24(42)14-18)36(50)52-27(35(48)49)12-16-2-6-20(38)23(41)10-16/h1-10,13-14,26-27,30,32,37-43,45H,11-12H2,(H,46,47)(H,48,49)/b8-4+/t26-,27-,30+,32-/m1/s1
• InChIKey: STCJJTBMWHMRCD-ZDQNMYPRSA-N
• XLogP: 3.04
• TPSA: 298.27 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.62
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

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'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(E)-3-[(2S,3S)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid?

The IUPAC name of (2R)-2-[(E)-3-[(2S,3S)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid (CID 163194441) is (2R)-2-[(E)-3-[(2S,3S)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid.

What is the SMILES notation for (2R)-2-[(E)-3-[(2S,3S)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid?

The canonical SMILES for (2R)-2-[(E)-3-[(2S,3S)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid is O=C(/C=C/c1cc(O)c(O)c2c1[C@H](C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O.

What is the InChIKey of (2R)-2-[(E)-3-[(2S,3S)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid?

The InChIKey is STCJJTBMWHMRCD-ZDQNMYPRSA-N. The full InChI is InChI=1S/C36H30O17/c37-19-5-1-15(9-22(19)40)11-26(34(46)47)51-28(44)8-4-17-13-25(43)31(45)33-29(17)30(32(53-33)18-3-7-21(39)24(42)14-18)36(50)52-27(35(48)49)12-16-2-6-20(38)23(41)10-16/h1-10,13-14,26-27,30,32,37-43,45H,11-12H2,(H,46,47)(H,48,49)/b8-4+/t26-,27-,30+,32-/m1/s1.

What are the key properties of (2R)-2-[(E)-3-[(2S,3S)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid?

(2R)-2-[(E)-3-[(2S,3S)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid has a molecular weight of 734.62 g/mol, XLogP of 3.04, 12 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(E)-3-[(2S,3S)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid is sourced from PubChem (CID 163194441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).