(2S,4S,5S,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

C21H18O11 — CID 130323940

About (2S,4S,5S,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

(2S,4S,5S,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 130323940) has the molecular formula C21H18O11 and a molecular weight of 446.36 g/mol. Its IUPAC name is (2S,4S,5S,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,5S,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 130323940
• Molecular Formula: C21H18O11
• Molecular Weight: 446.36 g/mol
• Exact Mass: 446.08
• IUPAC Name: (2S,4S,5S,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
• SMILES: O=C(O)[C@@H]1C[C@H](O)[C@H](O)[C@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)O1
• InChI: InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)12-5-10(23)16-13(30-12)7-14(18(26)19(16)27)31-21-17(25)11(24)6-15(32-21)20(28)29/h1-5,7,11,15,17,21-22,24-27H,6H2,(H,28,29)/t11-,15-,17-,21+/m0/s1
• InChIKey: QZMRVQQBPSYYSX-ZPIXSFHDSA-N
• XLogP: 0.88
• TPSA: 187.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.36
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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 (2S,4S,5S,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,4S,5S,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (CID 130323940) is (2S,4S,5S,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,4S,5S,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,4S,5S,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](O)[C@H](O)[C@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)O1.

What is the InChIKey of (2S,4S,5S,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The InChIKey is QZMRVQQBPSYYSX-ZPIXSFHDSA-N. The full InChI is InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)12-5-10(23)16-13(30-12)7-14(18(26)19(16)27)31-21-17(25)11(24)6-15(32-21)20(28)29/h1-5,7,11,15,17,21-22,24-27H,6H2,(H,28,29)/t11-,15-,17-,21+/m0/s1.

What are the key properties of (2S,4S,5S,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

(2S,4S,5S,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 446.36 g/mol, XLogP of 0.88, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5S,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 130323940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).