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

C21H23O12+ — CID 163117173

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

(2S,3R,4S,5S,6S)-2-[[3,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163117173) has the molecular formula C21H23O12+ and a molecular weight of 467.40 g/mol. Its IUPAC name is (2S,3R,4S,5S,6S)-2-[[3,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6S)-2-[[3,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 163117173
• Molecular Formula: C21H23O12+
• Molecular Weight: 467.40 g/mol
• Exact Mass: 467.12
• IUPAC Name: (2S,3R,4S,5S,6S)-2-[[3,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: OC[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)[OH+]C(c2cc(O)c(O)c(O)c2)C(O)=C3)[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)31-8-3-10(23)9-5-13(26)20(32-14(9)4-8)7-1-11(24)16(27)12(25)2-7/h1-5,15,17-30H,6H2/p+1/t15-,17+,18-,19+,20?,21+/m0/s1
• InChIKey: AFKPBOZTZXYFCS-OOJGZGJLSA-O
• XLogP: -0.42
• 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	-0.42
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,5S,6S)-2-[[3,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S,6S)-2-[[3,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163117173) is (2S,3R,4S,5S,6S)-2-[[3,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

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

The canonical SMILES for (2S,3R,4S,5S,6S)-2-[[3,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)[OH+]C(c2cc(O)c(O)c(O)c2)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]1O.

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

The InChIKey is AFKPBOZTZXYFCS-OOJGZGJLSA-O. The full InChI is InChI=1S/C21H22O12/c22-6-15-17(28)18(29)19(30)21(33-15)31-8-3-10(23)9-5-13(26)20(32-14(9)4-8)7-1-11(24)16(27)12(25)2-7/h1-5,15,17-30H,6H2/p+1/t15-,17+,18-,19+,20?,21+/m0/s1.

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

(2S,3R,4S,5S,6S)-2-[[3,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 467.40 g/mol, XLogP of -0.42, 4 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6S)-2-[[3,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163117173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).