3-[3,4-dihydroxy-5-(2-hydroxyethyl)-2-(hydroxymethyl)phenyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid

C21H22O10 — CID 162933676

About 3-[3,4-dihydroxy-5-(2-hydroxyethyl)-2-(hydroxymethyl)phenyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid

3-[3,4-dihydroxy-5-(2-hydroxyethyl)-2-(hydroxymethyl)phenyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid (PubChem CID 162933676) has the molecular formula C21H22O10 and a molecular weight of 434.40 g/mol. Its IUPAC name is 3-[3,4-dihydroxy-5-(2-hydroxyethyl)-2-(hydroxymethyl)phenyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[3,4-dihydroxy-5-(2-hydroxyethyl)-2-(hydroxymethyl)phenyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid
• PubChem CID: 162933676
• Molecular Formula: C21H22O10
• Molecular Weight: 434.40 g/mol
• Exact Mass: 434.12
• IUPAC Name: 3-[3,4-dihydroxy-5-(2-hydroxyethyl)-2-(hydroxymethyl)phenyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid
• SMILES: O=C(C=Cc1ccc(O)c(O)c1)OC(Cc1cc(CCO)c(O)c(O)c1CO)C(=O)O
• InChI: InChI=1S/C21H22O10/c22-6-5-12-8-13(14(10-23)20(28)19(12)27)9-17(21(29)30)31-18(26)4-2-11-1-3-15(24)16(25)7-11/h1-4,7-8,17,22-25,27-28H,5-6,9-10H2,(H,29,30)
• InChIKey: OEOXLIKYYXNOGC-UHFFFAOYSA-N
• XLogP: 0.79
• TPSA: 184.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.40
LogP ≤ 5	0.79
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': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-dihydroxy-5-(2-hydroxyethyl)-2-(hydroxymethyl)phenyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid?

The IUPAC name of 3-[3,4-dihydroxy-5-(2-hydroxyethyl)-2-(hydroxymethyl)phenyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid (CID 162933676) is 3-[3,4-dihydroxy-5-(2-hydroxyethyl)-2-(hydroxymethyl)phenyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid.

What is the SMILES notation for 3-[3,4-dihydroxy-5-(2-hydroxyethyl)-2-(hydroxymethyl)phenyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid?

The canonical SMILES for 3-[3,4-dihydroxy-5-(2-hydroxyethyl)-2-(hydroxymethyl)phenyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid is O=C(C=Cc1ccc(O)c(O)c1)OC(Cc1cc(CCO)c(O)c(O)c1CO)C(=O)O.

What is the InChIKey of 3-[3,4-dihydroxy-5-(2-hydroxyethyl)-2-(hydroxymethyl)phenyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid?

The InChIKey is OEOXLIKYYXNOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O10/c22-6-5-12-8-13(14(10-23)20(28)19(12)27)9-17(21(29)30)31-18(26)4-2-11-1-3-15(24)16(25)7-11/h1-4,7-8,17,22-25,27-28H,5-6,9-10H2,(H,29,30).

What are the key properties of 3-[3,4-dihydroxy-5-(2-hydroxyethyl)-2-(hydroxymethyl)phenyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid?

3-[3,4-dihydroxy-5-(2-hydroxyethyl)-2-(hydroxymethyl)phenyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid has a molecular weight of 434.40 g/mol, XLogP of 0.79, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,4-dihydroxy-5-(2-hydroxyethyl)-2-(hydroxymethyl)phenyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid is sourced from PubChem (CID 162933676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).