(2R,3R,4R,5S,6R)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

C21H18O12 — CID 51352329

About (2R,3R,4R,5S,6R)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

(2R,3R,4R,5S,6R)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 51352329) has the molecular formula C21H18O12 and a molecular weight of 462.36 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: (2R,3R,4R,5S,6R)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
• PubChem CID: 51352329
• Molecular Formula: C21H18O12
• Molecular Weight: 462.36 g/mol
• Exact Mass: 462.08
• IUPAC Name: (2R,3R,4R,5S,6R)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
• SMILES: O=C([O-])[C@@H]1O[C@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C21H18O12/c22-8-4-11(24)9-6-14(32-21-17(28)15(26)16(27)19(33-21)20(29)30)18(31-13(9)5-8)7-1-2-10(23)12(25)3-7/h1-6,15-17,19,21,26-28H,(H4-,22,23,24,25,29,30)/t15-,16-,17+,19-,21+/m1/s1
• InChIKey: KYADCRVMSURZTA-MGFJAUSVSA-N
• XLogP: -0.86
• TPSA: 211.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	462.36
LogP ≤ 5	-0.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6R)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

The IUPAC name of (2R,3R,4R,5S,6R)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (CID 51352329) is (2R,3R,4R,5S,6R)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.

What is the SMILES notation for (2R,3R,4R,5S,6R)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

The canonical SMILES for (2R,3R,4R,5S,6R)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is O=C([O-])[C@@H]1O[C@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2R,3R,4R,5S,6R)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

The InChIKey is KYADCRVMSURZTA-MGFJAUSVSA-N. The full InChI is InChI=1S/C21H18O12/c22-8-4-11(24)9-6-14(32-21-17(28)15(26)16(27)19(33-21)20(29)30)18(31-13(9)5-8)7-1-2-10(23)12(25)3-7/h1-6,15-17,19,21,26-28H,(H4-,22,23,24,25,29,30)/t15-,16-,17+,19-,21+/m1/s1.

What are the key properties of (2R,3R,4R,5S,6R)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

(2R,3R,4R,5S,6R)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 462.36 g/mol, XLogP of -0.86, 4 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S,6R)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 51352329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).