3,4-dihydroxybenzoic acid;5-[(2S)-5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,2,3-triol

C22H20O10 — CID 166479592

About 3,4-dihydroxybenzoic acid;5-[(2S)-5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,2,3-triol

3,4-dihydroxybenzoic acid;5-[(2S)-5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,2,3-triol (PubChem CID 166479592) has the molecular formula C22H20O10 and a molecular weight of 444.39 g/mol. Its IUPAC name is 3,4-dihydroxybenzoic acid;5-[(2S)-5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,2,3-triol.

Molecular Properties

• Compound Name: 3,4-dihydroxybenzoic acid;5-[(2S)-5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,2,3-triol
• PubChem CID: 166479592
• Molecular Formula: C22H20O10
• Molecular Weight: 444.39 g/mol
• Exact Mass: 444.11
• IUPAC Name: 3,4-dihydroxybenzoic acid;5-[(2S)-5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,2,3-triol
• SMILES: O=C(O)c1ccc(O)c(O)c1.Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)CC2
• InChI: InChI=1S/C15H14O6.C7H6O4/c16-8-5-10(17)9-1-2-13(21-14(9)6-8)7-3-11(18)15(20)12(19)4-7;8-5-2-1-4(7(10)11)3-6(5)9/h3-6,13,16-20H,1-2H2;1-3,8-9H,(H,10,11)/t13-;/m0./s1
• InChIKey: MVEOQJBHEIYFSH-ZOWNYOTGSA-N
• XLogP: 3.08
• TPSA: 188.14 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.39
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

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 3,4-dihydroxybenzoic acid;5-[(2S)-5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,2,3-triol?

The IUPAC name of 3,4-dihydroxybenzoic acid;5-[(2S)-5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,2,3-triol (CID 166479592) is 3,4-dihydroxybenzoic acid;5-[(2S)-5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,2,3-triol.

What is the SMILES notation for 3,4-dihydroxybenzoic acid;5-[(2S)-5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,2,3-triol?

The canonical SMILES for 3,4-dihydroxybenzoic acid;5-[(2S)-5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,2,3-triol is O=C(O)c1ccc(O)c(O)c1.Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)CC2.

What is the InChIKey of 3,4-dihydroxybenzoic acid;5-[(2S)-5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,2,3-triol?

The InChIKey is MVEOQJBHEIYFSH-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H14O6.C7H6O4/c16-8-5-10(17)9-1-2-13(21-14(9)6-8)7-3-11(18)15(20)12(19)4-7;8-5-2-1-4(7(10)11)3-6(5)9/h3-6,13,16-20H,1-2H2;1-3,8-9H,(H,10,11)/t13-;/m0./s1.

What are the key properties of 3,4-dihydroxybenzoic acid;5-[(2S)-5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,2,3-triol?

3,4-dihydroxybenzoic acid;5-[(2S)-5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,2,3-triol has a molecular weight of 444.39 g/mol, XLogP of 3.08, 2 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dihydroxybenzoic acid;5-[(2S)-5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,2,3-triol is sourced from PubChem (CID 166479592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).