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

C21H22O11 — CID 163172216

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

(2S,3S,4R,5R,6S)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163172216) has the molecular formula C21H22O11 and a molecular weight of 450.40 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3S,4R,5R,6S)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 163172216
• Molecular Formula: C21H22O11
• Molecular Weight: 450.40 g/mol
• Exact Mass: 450.12
• IUPAC Name: (2S,3S,4R,5R,6S)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: OC[C@@H]1O[C@@H](OC2=Cc3c(O)cc(O)cc3OC2c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C21H22O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-29H,7H2/t16-,17-,18+,19-,20?,21+/m0/s1
• InChIKey: VUUHCPBKEAYFDZ-FGWZRKRKSA-N
• XLogP: -0.20
• TPSA: 189.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	450.40
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3S,4R,5R,6S)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163172216) is (2S,3S,4R,5R,6S)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-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-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3S,4R,5R,6S)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@@H]1O[C@@H](OC2=Cc3c(O)cc(O)cc3OC2c2ccc(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-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is VUUHCPBKEAYFDZ-FGWZRKRKSA-N. The full InChI is InChI=1S/C21H22O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-29H,7H2/t16-,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-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3S,4R,5R,6S)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 450.40 g/mol, XLogP of -0.20, 4 rotatable bonds, 8 hydrogen bond donors, and 11 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-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163172216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).