(2S,3R,4S,5R,6R)-2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-8aH-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H23O12+ — CID 163175726

About (2S,3R,4S,5R,6R)-2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-8aH-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-8aH-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163175726) has the molecular formula C21H23O12+ and a molecular weight of 467.40 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-8aH-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R,6R)-2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-8aH-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 163175726
• Molecular Formula: C21H23O12+
• Molecular Weight: 467.40 g/mol
• Exact Mass: 467.12
• IUPAC Name: (2S,3R,4S,5R,6R)-2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-8aH-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: OC[C@H]1O[C@@H](OC2=C(c3cc(O)c(O)c(O)c3)[OH+]C3C=C(O)C=C(O)C3=C2)[C@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C21H22O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,13,15,17-19,21-30H,6H2/p+1/t13?,15-,17+,18+,19-,21-/m1/s1
• InChIKey: XDXWOBJOCMDZKM-BRCHCNDXSA-O
• XLogP: -0.98
• TPSA: 213.33 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	467.40
LogP ≤ 5	-0.98
H-Bond Donors ≤ 5	9
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 (2S,3R,4S,5R,6R)-2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-8aH-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5R,6R)-2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-8aH-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163175726) is (2S,3R,4S,5R,6R)-2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-8aH-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-8aH-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5R,6R)-2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-8aH-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](OC2=C(c3cc(O)c(O)c(O)c3)[OH+]C3C=C(O)C=C(O)C3=C2)[C@H](O)[C@@H](O)[C@H]1O.

What is the InChIKey of (2S,3R,4S,5R,6R)-2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-8aH-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is XDXWOBJOCMDZKM-BRCHCNDXSA-O. The full InChI is InChI=1S/C21H22O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,13,15,17-19,21-30H,6H2/p+1/t13?,15-,17+,18+,19-,21-/m1/s1.

What are the key properties of (2S,3R,4S,5R,6R)-2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-8aH-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5R,6R)-2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-8aH-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 467.40 g/mol, XLogP of -0.98, 4 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R,6R)-2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-8aH-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163175726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).