(2S,3R,4S,5S,6R)-2-[[2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C22H25O12+ — CID 163161077

About (2S,3R,4S,5S,6R)-2-[[2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[[2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163161077) has the molecular formula C22H25O12+ and a molecular weight of 481.43 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[[2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[[2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 163161077
• Molecular Formula: C22H25O12+
• Molecular Weight: 481.43 g/mol
• Exact Mass: 481.13
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[[2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: COc1c(O)cc(C2[OH+]c3cc(O)cc(O)c3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O
• InChI: InChI=1S/C22H24O12/c1-31-21-12(26)2-8(3-13(21)27)20-15(6-10-11(25)4-9(24)5-14(10)32-20)33-22-19(30)18(29)17(28)16(7-23)34-22/h2-6,16-20,22-30H,7H2,1H3/p+1/t16-,17-,18+,19-,20?,22-/m1/s1
• InChIKey: QZYIOHHXFMXJNF-XACOZBTLSA-O
• XLogP: -0.33
• TPSA: 202.33 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	481.43
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[[2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S,6R)-2-[[2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163161077) is (2S,3R,4S,5S,6R)-2-[[2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[[2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[[2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1c(O)cc(C2[OH+]c3cc(O)cc(O)c3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O.

What is the InChIKey of (2S,3R,4S,5S,6R)-2-[[2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is QZYIOHHXFMXJNF-XACOZBTLSA-O. The full InChI is InChI=1S/C22H24O12/c1-31-21-12(26)2-8(3-13(21)27)20-15(6-10-11(25)4-9(24)5-14(10)32-20)33-22-19(30)18(29)17(28)16(7-23)34-22/h2-6,16-20,22-30H,7H2,1H3/p+1/t16-,17-,18+,19-,20?,22-/m1/s1.

What are the key properties of (2S,3R,4S,5S,6R)-2-[[2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5S,6R)-2-[[2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 481.43 g/mol, XLogP of -0.33, 5 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[[2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163161077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).