(2R,3S,4R,5S,6S)-2-[2-(3-ethenyl-5-methoxy-4-methylphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C25H27O10+ — CID 157010023

About (2R,3S,4R,5S,6S)-2-[2-(3-ethenyl-5-methoxy-4-methylphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3S,4R,5S,6S)-2-[2-(3-ethenyl-5-methoxy-4-methylphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 157010023) has the molecular formula C25H27O10+ and a molecular weight of 487.48 g/mol. Its IUPAC name is (2R,3S,4R,5S,6S)-2-[2-(3-ethenyl-5-methoxy-4-methylphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4R,5S,6S)-2-[2-(3-ethenyl-5-methoxy-4-methylphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 157010023
• Molecular Formula: C25H27O10+
• Molecular Weight: 487.48 g/mol
• Exact Mass: 487.16
• IUPAC Name: (2R,3S,4R,5S,6S)-2-[2-(3-ethenyl-5-methoxy-4-methylphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C=Cc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1C
• InChI: InChI=1S/C25H26O10/c1-4-12-5-13(6-17(32-3)11(12)2)24-19(9-15-16(28)7-14(27)8-18(15)33-24)34-25-23(31)22(30)21(29)20(10-26)35-25/h4-9,20-23,25-26,29-31H,1,10H2,2-3H3,(H-,27,28)/p+1/t20-,21+,22+,23-,25-/m0/s1
• InChIKey: ALKNIMHUPXLKRN-GCSUUFGQSA-O
• XLogP: 1.93
• TPSA: 160.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.48
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6S)-2-[2-(3-ethenyl-5-methoxy-4-methylphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3S,4R,5S,6S)-2-[2-(3-ethenyl-5-methoxy-4-methylphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 157010023) is (2R,3S,4R,5S,6S)-2-[2-(3-ethenyl-5-methoxy-4-methylphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3S,4R,5S,6S)-2-[2-(3-ethenyl-5-methoxy-4-methylphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3S,4R,5S,6S)-2-[2-(3-ethenyl-5-methoxy-4-methylphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is C=Cc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1C.

What is the InChIKey of (2R,3S,4R,5S,6S)-2-[2-(3-ethenyl-5-methoxy-4-methylphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is ALKNIMHUPXLKRN-GCSUUFGQSA-O. The full InChI is InChI=1S/C25H26O10/c1-4-12-5-13(6-17(32-3)11(12)2)24-19(9-15-16(28)7-14(27)8-18(15)33-24)34-25-23(31)22(30)21(29)20(10-26)35-25/h4-9,20-23,25-26,29-31H,1,10H2,2-3H3,(H-,27,28)/p+1/t20-,21+,22+,23-,25-/m0/s1.

What are the key properties of (2R,3S,4R,5S,6S)-2-[2-(3-ethenyl-5-methoxy-4-methylphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3S,4R,5S,6S)-2-[2-(3-ethenyl-5-methoxy-4-methylphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 487.48 g/mol, XLogP of 1.93, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5S,6S)-2-[2-(3-ethenyl-5-methoxy-4-methylphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 157010023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).