(2R,3R)-3-[(E)-2-(3,4-dihydroxyphenyl)ethenoxy]carbonyl-2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid

C20H18O10 — CID 10477106

About (2R,3R)-3-[(E)-2-(3,4-dihydroxyphenyl)ethenoxy]carbonyl-2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid

(2R,3R)-3-[(E)-2-(3,4-dihydroxyphenyl)ethenoxy]carbonyl-2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid (PubChem CID 10477106) has the molecular formula C20H18O10 and a molecular weight of 418.35 g/mol. Its IUPAC name is (2R,3R)-3-[(E)-2-(3,4-dihydroxyphenyl)ethenoxy]carbonyl-2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid.

Molecular Properties

• Compound Name: (2R,3R)-3-[(E)-2-(3,4-dihydroxyphenyl)ethenoxy]carbonyl-2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid
• PubChem CID: 10477106
• Molecular Formula: C20H18O10
• Molecular Weight: 418.35 g/mol
• Exact Mass: 418.09
• IUPAC Name: (2R,3R)-3-[(E)-2-(3,4-dihydroxyphenyl)ethenoxy]carbonyl-2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid
• SMILES: O=C(O)[C@H](C(=O)O/C=C/c1ccc(O)c(O)c1)[C@](O)(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C20H18O10/c21-13-4-1-12(2-5-13)10-20(29,19(27)28)16(17(24)25)18(26)30-8-7-11-3-6-14(22)15(23)9-11/h1-9,16,21-23,29H,10H2,(H,24,25)(H,27,28)/b8-7+/t16-,20-/m1/s1
• InChIKey: HIAFNMMMFUCKFS-APJIANLZSA-N
• XLogP: 1.08
• TPSA: 181.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.35
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[(E)-2-(3,4-dihydroxyphenyl)ethenoxy]carbonyl-2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid?

The IUPAC name of (2R,3R)-3-[(E)-2-(3,4-dihydroxyphenyl)ethenoxy]carbonyl-2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid (CID 10477106) is (2R,3R)-3-[(E)-2-(3,4-dihydroxyphenyl)ethenoxy]carbonyl-2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid.

What is the SMILES notation for (2R,3R)-3-[(E)-2-(3,4-dihydroxyphenyl)ethenoxy]carbonyl-2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid?

The canonical SMILES for (2R,3R)-3-[(E)-2-(3,4-dihydroxyphenyl)ethenoxy]carbonyl-2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid is O=C(O)[C@H](C(=O)O/C=C/c1ccc(O)c(O)c1)[C@](O)(Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of (2R,3R)-3-[(E)-2-(3,4-dihydroxyphenyl)ethenoxy]carbonyl-2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid?

The InChIKey is HIAFNMMMFUCKFS-APJIANLZSA-N. The full InChI is InChI=1S/C20H18O10/c21-13-4-1-12(2-5-13)10-20(29,19(27)28)16(17(24)25)18(26)30-8-7-11-3-6-14(22)15(23)9-11/h1-9,16,21-23,29H,10H2,(H,24,25)(H,27,28)/b8-7+/t16-,20-/m1/s1.

What are the key properties of (2R,3R)-3-[(E)-2-(3,4-dihydroxyphenyl)ethenoxy]carbonyl-2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid?

(2R,3R)-3-[(E)-2-(3,4-dihydroxyphenyl)ethenoxy]carbonyl-2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid has a molecular weight of 418.35 g/mol, XLogP of 1.08, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-3-[(E)-2-(3,4-dihydroxyphenyl)ethenoxy]carbonyl-2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid is sourced from PubChem (CID 10477106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).