2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]butanedioic acid

C19H18O10 — CID 24814100

About 2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]butanedioic acid

2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]butanedioic acid (PubChem CID 24814100) has the molecular formula C19H18O10 and a molecular weight of 406.34 g/mol. Its IUPAC name is 2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]butanedioic acid
• PubChem CID: 24814100
• Molecular Formula: C19H18O10
• Molecular Weight: 406.34 g/mol
• Exact Mass: 406.09
• IUPAC Name: 2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]butanedioic acid
• SMILES: O=C(O)CC(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)C(=O)O
• InChI: InChI=1S/C19H18O10/c20-9-4-12(22)10-6-15(28-16(19(26)27)7-17(24)25)18(29-14(10)5-9)8-1-2-11(21)13(23)3-8/h1-5,15-16,18,20-23H,6-7H2,(H,24,25)(H,26,27)/t15-,16?,18-/m1/s1
• InChIKey: NSNRQKWIGKNCIC-IFJNFQAOSA-N
• XLogP: 1.50
• TPSA: 173.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.34
LogP ≤ 5	1.50
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': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]butanedioic acid?

The IUPAC name of 2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]butanedioic acid (CID 24814100) is 2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]butanedioic acid.

What is the SMILES notation for 2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]butanedioic acid?

The canonical SMILES for 2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]butanedioic acid is O=C(O)CC(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)C(=O)O.

What is the InChIKey of 2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]butanedioic acid?

The InChIKey is NSNRQKWIGKNCIC-IFJNFQAOSA-N. The full InChI is InChI=1S/C19H18O10/c20-9-4-12(22)10-6-15(28-16(19(26)27)7-17(24)25)18(29-14(10)5-9)8-1-2-11(21)13(23)3-8/h1-5,15-16,18,20-23H,6-7H2,(H,24,25)(H,26,27)/t15-,16?,18-/m1/s1.

What are the key properties of 2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]butanedioic acid?

2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]butanedioic acid has a molecular weight of 406.34 g/mol, XLogP of 1.50, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]butanedioic acid is sourced from PubChem (CID 24814100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).