2-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol

C28H35O15+ — CID 163157462

About 2-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol

2-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol (PubChem CID 163157462) has the molecular formula C28H35O15+ and a molecular weight of 611.57 g/mol. Its IUPAC name is 2-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol
• PubChem CID: 163157462
• Molecular Formula: C28H35O15+
• Molecular Weight: 611.57 g/mol
• Exact Mass: 611.20
• IUPAC Name: 2-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol
• SMILES: COc1cc(C2[OH+]c3cc(O)cc(OC4OC(CO)C(O)C(O)C4O)c3C=C2OC2OC(C)C(O)C(O)C2O)ccc1O
• InChI: InChI=1S/C28H34O15/c1-10-20(32)22(34)24(36)27(39-10)42-18-8-13-15(40-26(18)11-3-4-14(31)17(5-11)38-2)6-12(30)7-16(13)41-28-25(37)23(35)21(33)19(9-29)43-28/h3-8,10,19-37H,9H2,1-2H3/p+1
• InChIKey: PRDFABNLXIYYBJ-UHFFFAOYSA-O
• XLogP: -1.53
• TPSA: 241.02 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	611.57
LogP ≤ 5	-1.53
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol?

The IUPAC name of 2-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol (CID 163157462) is 2-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol.

What is the SMILES notation for 2-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol?

The canonical SMILES for 2-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol is COc1cc(C2[OH+]c3cc(O)cc(OC4OC(CO)C(O)C(O)C4O)c3C=C2OC2OC(C)C(O)C(O)C2O)ccc1O.

What is the InChIKey of 2-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol?

The InChIKey is PRDFABNLXIYYBJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H34O15/c1-10-20(32)22(34)24(36)27(39-10)42-18-8-13-15(40-26(18)11-3-4-14(31)17(5-11)38-2)6-12(30)7-16(13)41-28-25(37)23(35)21(33)19(9-29)43-28/h3-8,10,19-37H,9H2,1-2H3/p+1.

What are the key properties of 2-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol?

2-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol has a molecular weight of 611.57 g/mol, XLogP of -1.53, 7 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 163157462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).