3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-5,6,7-triol

C21H23O13+ — CID 163162382

About 3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-5,6,7-triol

3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-5,6,7-triol (PubChem CID 163162382) has the molecular formula C21H23O13+ and a molecular weight of 483.40 g/mol. Its IUPAC name is 3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-5,6,7-triol.

Molecular Properties

• Compound Name: 3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-5,6,7-triol
• PubChem CID: 163162382
• Molecular Formula: C21H23O13+
• Molecular Weight: 483.40 g/mol
• Exact Mass: 483.11
• IUPAC Name: 3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-5,6,7-triol
• SMILES: OC[C@H]1O[C@@H](OC2=Cc3c(cc(O)c(O)c3O)[OH+]C2c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C21H22O13/c22-5-13-17(29)18(30)19(31)21(34-13)33-12-3-7-11(4-10(25)16(28)14(7)26)32-20(12)6-1-8(23)15(27)9(24)2-6/h1-4,13,17-31H,5H2/p+1/t13-,17-,18+,19-,20?,21-/m1/s1
• InChIKey: RLGXXEYXKIYDRW-JLPCHZPQSA-O
• XLogP: -0.93
• TPSA: 233.56 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	483.40
LogP ≤ 5	-0.93
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

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'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-5,6,7-triol (CID 163162382) is 3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-5,6,7-triol.

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

The canonical SMILES for 3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-5,6,7-triol is OC[C@H]1O[C@@H](OC2=Cc3c(cc(O)c(O)c3O)[OH+]C2c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O.

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

The InChIKey is RLGXXEYXKIYDRW-JLPCHZPQSA-O. The full InChI is InChI=1S/C21H22O13/c22-5-13-17(29)18(30)19(31)21(34-13)33-12-3-7-11(4-10(25)16(28)14(7)26)32-20(12)6-1-8(23)15(27)9(24)2-6/h1-4,13,17-31H,5H2/p+1/t13-,17-,18+,19-,20?,21-/m1/s1.

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

3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-5,6,7-triol has a molecular weight of 483.40 g/mol, XLogP of -0.93, 4 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-5,6,7-triol is sourced from PubChem (CID 163162382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).