(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyl]oxypropanoic acid

C31H32O10 — CID 163101093

About (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyl]oxypropanoic acid

(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyl]oxypropanoic acid (PubChem CID 163101093) has the molecular formula C31H32O10 and a molecular weight of 564.59 g/mol. Its IUPAC name is (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyl]oxypropanoic acid
• PubChem CID: 163101093
• Molecular Formula: C31H32O10
• Molecular Weight: 564.59 g/mol
• Exact Mass: 564.20
• IUPAC Name: (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyl]oxypropanoic acid
• SMILES: CCCCC/C(=C\C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)c1cc(O)c(O)cc1/C=C/c1ccc(O)c(O)c1
• InChI: InChI=1S/C31H32O10/c1-2-3-4-5-20(16-30(38)41-29(31(39)40)14-19-8-11-24(33)26(35)13-19)22-17-28(37)27(36)15-21(22)9-6-18-7-10-23(32)25(34)12-18/h6-13,15-17,29,32-37H,2-5,14H2,1H3,(H,39,40)/b9-6+,20-16+/t29-/m1/s1
• InChIKey: LNFZTVRWONVEBG-IVZLJVOBSA-N
• XLogP: 5.29
• TPSA: 184.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	564.59
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyl]oxypropanoic acid?

The IUPAC name of (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyl]oxypropanoic acid (CID 163101093) is (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyl]oxypropanoic acid.

What is the SMILES notation for (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyl]oxypropanoic acid?

The canonical SMILES for (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyl]oxypropanoic acid is CCCCC/C(=C\C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)c1cc(O)c(O)cc1/C=C/c1ccc(O)c(O)c1.

What is the InChIKey of (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyl]oxypropanoic acid?

The InChIKey is LNFZTVRWONVEBG-IVZLJVOBSA-N. The full InChI is InChI=1S/C31H32O10/c1-2-3-4-5-20(16-30(38)41-29(31(39)40)14-19-8-11-24(33)26(35)13-19)22-17-28(37)27(36)15-21(22)9-6-18-7-10-23(32)25(34)12-18/h6-13,15-17,29,32-37H,2-5,14H2,1H3,(H,39,40)/b9-6+,20-16+/t29-/m1/s1.

What are the key properties of (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyl]oxypropanoic acid?

(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyl]oxypropanoic acid has a molecular weight of 564.59 g/mol, XLogP of 5.29, 12 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyl]oxypropanoic acid is sourced from PubChem (CID 163101093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).