1-[5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-6-yl]ethanone

C23H23O13+ — CID 42606047

About 1-[5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-6-yl]ethanone

1-[5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-6-yl]ethanone (PubChem CID 42606047) has the molecular formula C23H23O13+ and a molecular weight of 507.42 g/mol. Its IUPAC name is 1-[5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-6-yl]ethanone
• PubChem CID: 42606047
• Molecular Formula: C23H23O13+
• Molecular Weight: 507.42 g/mol
• Exact Mass: 507.11
• IUPAC Name: 1-[5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-6-yl]ethanone
• SMILES: CC(=O)c1c(O)cc2[o+]c(-c3cc(O)c(O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2c1O
• InChI: InChI=1S/C23H22O13/c1-7(25)16-10(26)5-13-9(17(16)29)4-14(22(34-13)8-2-11(27)18(30)12(28)3-8)35-23-21(33)20(32)19(31)15(6-24)36-23/h2-5,15,19-21,23-24,31-33H,6H2,1H3,(H4-,25,26,27,28,29,30)/p+1/t15-,19-,20+,21-,23-/m1/s1
• InChIKey: QOWCGCRVXQSLSI-CCHFTJHQSA-O
• XLogP: 0.29
• TPSA: 228.90 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	507.42
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

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 1-[5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-6-yl]ethanone?

The IUPAC name of 1-[5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-6-yl]ethanone (CID 42606047) is 1-[5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-6-yl]ethanone.

What is the SMILES notation for 1-[5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-6-yl]ethanone?

The canonical SMILES for 1-[5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-6-yl]ethanone is CC(=O)c1c(O)cc2[o+]c(-c3cc(O)c(O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2c1O.

What is the InChIKey of 1-[5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-6-yl]ethanone?

The InChIKey is QOWCGCRVXQSLSI-CCHFTJHQSA-O. The full InChI is InChI=1S/C23H22O13/c1-7(25)16-10(26)5-13-9(17(16)29)4-14(22(34-13)8-2-11(27)18(30)12(28)3-8)35-23-21(33)20(32)19(31)15(6-24)36-23/h2-5,15,19-21,23-24,31-33H,6H2,1H3,(H4-,25,26,27,28,29,30)/p+1/t15-,19-,20+,21-,23-/m1/s1.

What are the key properties of 1-[5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-6-yl]ethanone?

1-[5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-6-yl]ethanone has a molecular weight of 507.42 g/mol, XLogP of 0.29, 5 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-6-yl]ethanone is sourced from PubChem (CID 42606047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).