(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxycarbonyl-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxypropanoic acid

C37H32O16 — CID 122169312

About (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxycarbonyl-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxypropanoic acid

(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxycarbonyl-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxypropanoic acid (PubChem CID 122169312) has the molecular formula C37H32O16 and a molecular weight of 732.65 g/mol. Its IUPAC name is (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxycarbonyl-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxycarbonyl-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxypropanoic acid
• PubChem CID: 122169312
• Molecular Formula: C37H32O16
• Molecular Weight: 732.65 g/mol
• Exact Mass: 732.17
• IUPAC Name: (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxycarbonyl-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxypropanoic acid
• SMILES: COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)[C@@H]1c2c(/C=C/C(=O)O[C@H](Cc3ccc(O)c(O)c3)C(=O)O)ccc(O)c2O[C@H]1c1ccc(O)c(O)c1
• InChI: InChI=1S/C37H32O16/c1-50-36(48)29(15-18-3-8-22(39)26(43)13-18)52-37(49)32-31-19(4-10-24(41)34(31)53-33(32)20-5-9-23(40)27(44)16-20)6-11-30(45)51-28(35(46)47)14-17-2-7-21(38)25(42)12-17/h2-13,16,28-29,32-33,38-44H,14-15H2,1H3,(H,46,47)/b11-6+/t28-,29-,32-,33+/m1/s1
• InChIKey: REHAMWBRZKUHPN-CNJKJOQLSA-N
• XLogP: 3.42
• TPSA: 267.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.65
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxycarbonyl-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxypropanoic acid?

The IUPAC name of (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxycarbonyl-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxypropanoic acid (CID 122169312) is (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxycarbonyl-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxypropanoic acid.

What is the SMILES notation for (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxycarbonyl-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxypropanoic acid?

The canonical SMILES for (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxycarbonyl-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxypropanoic acid is COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)[C@@H]1c2c(/C=C/C(=O)O[C@H](Cc3ccc(O)c(O)c3)C(=O)O)ccc(O)c2O[C@H]1c1ccc(O)c(O)c1.

What is the InChIKey of (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxycarbonyl-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxypropanoic acid?

The InChIKey is REHAMWBRZKUHPN-CNJKJOQLSA-N. The full InChI is InChI=1S/C37H32O16/c1-50-36(48)29(15-18-3-8-22(39)26(43)13-18)52-37(49)32-31-19(4-10-24(41)34(31)53-33(32)20-5-9-23(40)27(44)16-20)6-11-30(45)51-28(35(46)47)14-17-2-7-21(38)25(42)12-17/h2-13,16,28-29,32-33,38-44H,14-15H2,1H3,(H,46,47)/b11-6+/t28-,29-,32-,33+/m1/s1.

What are the key properties of (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxycarbonyl-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxypropanoic acid?

(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxycarbonyl-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxypropanoic acid has a molecular weight of 732.65 g/mol, XLogP of 3.42, 12 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxycarbonyl-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxypropanoic acid is sourced from PubChem (CID 122169312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).