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

C21H23O10+ — CID 163178096

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

(2S,3S,4R,5R,6S)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol (PubChem CID 163178096) has the molecular formula C21H23O10+ and a molecular weight of 435.41 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3S,4R,5R,6S)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol
• PubChem CID: 163178096
• Molecular Formula: C21H23O10+
• Molecular Weight: 435.41 g/mol
• Exact Mass: 435.13
• IUPAC Name: (2S,3S,4R,5R,6S)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol
• SMILES: C[C@@H]1O[C@@H](OC2=Cc3c(O)cc(O)cc3[OH+]C2c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C21H22O10/c1-8-17(26)18(27)19(28)21(29-8)31-16-7-11-13(24)5-10(22)6-15(11)30-20(16)9-2-3-12(23)14(25)4-9/h2-8,17-28H,1H3/p+1/t8-,17-,18+,19-,20?,21-/m0/s1
• InChIKey: YBQWAOIAMFOOLJ-NJAUDIBOSA-O
• XLogP: 0.69
• TPSA: 172.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.41
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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,3S,4R,5R,6S)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol?

The IUPAC name of (2S,3S,4R,5R,6S)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol (CID 163178096) is (2S,3S,4R,5R,6S)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol.

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

The canonical SMILES for (2S,3S,4R,5R,6S)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol is C[C@@H]1O[C@@H](OC2=Cc3c(O)cc(O)cc3[OH+]C2c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O.

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

The InChIKey is YBQWAOIAMFOOLJ-NJAUDIBOSA-O. The full InChI is InChI=1S/C21H22O10/c1-8-17(26)18(27)19(28)21(29-8)31-16-7-11-13(24)5-10(22)6-15(11)30-20(16)9-2-3-12(23)14(25)4-9/h2-8,17-28H,1H3/p+1/t8-,17-,18+,19-,20?,21-/m0/s1.

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

(2S,3S,4R,5R,6S)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol has a molecular weight of 435.41 g/mol, XLogP of 0.69, 3 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R,6S)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 163178096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).