[(2R,3S,4S,5R)-5-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-3,4-dihydroxyoxolan-2-yl]methyl acetate

C22H23O11+ — CID 163177708

About [(2R,3S,4S,5R)-5-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-3,4-dihydroxyoxolan-2-yl]methyl acetate

[(2R,3S,4S,5R)-5-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-3,4-dihydroxyoxolan-2-yl]methyl acetate (PubChem CID 163177708) has the molecular formula C22H23O11+ and a molecular weight of 463.42 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-3,4-dihydroxyoxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R)-5-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-3,4-dihydroxyoxolan-2-yl]methyl acetate
• PubChem CID: 163177708
• Molecular Formula: C22H23O11+
• Molecular Weight: 463.42 g/mol
• Exact Mass: 463.12
• IUPAC Name: [(2R,3S,4S,5R)-5-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-3,4-dihydroxyoxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@H](OC2=Cc3c(O)cc(O)cc3[OH+]C2c2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C22H22O11/c1-9(23)30-8-18-19(28)20(29)22(33-18)32-17-7-12-14(26)5-11(24)6-16(12)31-21(17)10-2-3-13(25)15(27)4-10/h2-7,18-22,24-29H,8H2,1H3/p+1/t18-,19-,20+,21?,22+/m1/s1
• InChIKey: XYDBMGNSWMSATP-QIKJAYGVSA-O
• XLogP: 0.87
• TPSA: 178.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.42
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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 [(2R,3S,4S,5R)-5-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-3,4-dihydroxyoxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R)-5-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-3,4-dihydroxyoxolan-2-yl]methyl acetate (CID 163177708) is [(2R,3S,4S,5R)-5-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-3,4-dihydroxyoxolan-2-yl]methyl acetate.

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

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

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

The InChIKey is XYDBMGNSWMSATP-QIKJAYGVSA-O. The full InChI is InChI=1S/C22H22O11/c1-9(23)30-8-18-19(28)20(29)22(33-18)32-17-7-12-14(26)5-11(24)6-16(12)31-21(17)10-2-3-13(25)15(27)4-10/h2-7,18-22,24-29H,8H2,1H3/p+1/t18-,19-,20+,21?,22+/m1/s1.

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

[(2R,3S,4S,5R)-5-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-3,4-dihydroxyoxolan-2-yl]methyl acetate has a molecular weight of 463.42 g/mol, XLogP of 0.87, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R)-5-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-3,4-dihydroxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 163177708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).