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

C23H27O12+ — CID 163135520

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

(2S,3S,4R,5S,6R)-2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163135520) has the molecular formula C23H27O12+ and a molecular weight of 495.46 g/mol. Its IUPAC name is (2S,3S,4R,5S,6R)-2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3S,4R,5S,6R)-2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 163135520
• Molecular Formula: C23H27O12+
• Molecular Weight: 495.46 g/mol
• Exact Mass: 495.15
• IUPAC Name: (2S,3S,4R,5S,6R)-2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: COc1cc(C2[OH+]c3cc(O)cc(O)c3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O
• InChI: InChI=1S/C23H26O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-30H,8H2,1-2H3/p+1/t17-,19-,20-,21+,22?,23-/m1/s1
• InChIKey: HUEIDJOLHHGHKY-ZODWRVQRSA-O
• XLogP: -0.03
• TPSA: 191.33 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	495.46
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	7
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,3S,4R,5S,6R)-2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3S,4R,5S,6R)-2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163135520) is (2S,3S,4R,5S,6R)-2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

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

The canonical SMILES for (2S,3S,4R,5S,6R)-2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1cc(C2[OH+]c3cc(O)cc(O)c3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O.

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

The InChIKey is HUEIDJOLHHGHKY-ZODWRVQRSA-O. The full InChI is InChI=1S/C23H26O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-30H,8H2,1-2H3/p+1/t17-,19-,20-,21+,22?,23-/m1/s1.

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

(2S,3S,4R,5S,6R)-2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 495.46 g/mol, XLogP of -0.03, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5S,6R)-2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163135520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).