3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5,6,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid

C24H23O16+ — CID 101192440

About 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5,6,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid

3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5,6,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid (PubChem CID 101192440) has the molecular formula C24H23O16+ and a molecular weight of 567.43 g/mol. Its IUPAC name is 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5,6,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5,6,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid
• PubChem CID: 101192440
• Molecular Formula: C24H23O16+
• Molecular Weight: 567.43 g/mol
• Exact Mass: 567.10
• IUPAC Name: 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5,6,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid
• SMILES: O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(O)c(O)c(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C24H22O16/c25-9-1-7(2-10(26)18(9)32)23-13(3-8-12(38-23)4-11(27)19(33)17(8)31)39-24-22(36)21(35)20(34)14(40-24)6-37-16(30)5-15(28)29/h1-4,14,20-22,24,34-36H,5-6H2,(H6-,25,26,27,28,29,31,32,33)/p+1/t14-,20-,21+,22-,24-/m1/s1
• InChIKey: QXFOCULEMPJHGO-AGPMLJTRSA-O
• XLogP: -0.18
• TPSA: 275.43 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	567.43
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5,6,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid?

The IUPAC name of 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5,6,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid (CID 101192440) is 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5,6,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid.

What is the SMILES notation for 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5,6,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid?

The canonical SMILES for 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5,6,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid is O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(O)c(O)c(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5,6,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid?

The InChIKey is QXFOCULEMPJHGO-AGPMLJTRSA-O. The full InChI is InChI=1S/C24H22O16/c25-9-1-7(2-10(26)18(9)32)23-13(3-8-12(38-23)4-11(27)19(33)17(8)31)39-24-22(36)21(35)20(34)14(40-24)6-37-16(30)5-15(28)29/h1-4,14,20-22,24,34-36H,5-6H2,(H6-,25,26,27,28,29,31,32,33)/p+1/t14-,20-,21+,22-,24-/m1/s1.

What are the key properties of 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5,6,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid?

3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5,6,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid has a molecular weight of 567.43 g/mol, XLogP of -0.18, 7 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5,6,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 101192440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).