2-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-methyloxane-3,4,5-triol

C29H35O16+ — CID 157010088

About 2-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-methyloxane-3,4,5-triol

2-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 157010088) has the molecular formula C29H35O16+ and a molecular weight of 639.58 g/mol. Its IUPAC name is 2-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 157010088
• Molecular Formula: C29H35O16+
• Molecular Weight: 639.58 g/mol
• Exact Mass: 639.19
• IUPAC Name: 2-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: COc1cc(-c2[o+]c3cc(O)cc(OC4OC(CO)C(O)C(O)C4O)c3cc2OC2OC(C)C(O)C(O)C2O)cc(OC)c1O
• InChI: InChI=1S/C29H34O16/c1-10-20(32)23(35)25(37)28(41-10)44-18-8-13-14(42-27(18)11-4-16(39-2)21(33)17(5-11)40-3)6-12(31)7-15(13)43-29-26(38)24(36)22(34)19(9-30)45-29/h4-8,10,19-20,22-26,28-30,32,34-38H,9H2,1-3H3,(H-,31,33)/p+1
• InChIKey: GNUHZLJAPZCZJW-UHFFFAOYSA-O
• XLogP: -0.81
• TPSA: 248.75 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	639.58
LogP ≤ 5	-0.81
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

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-3,5-dimethoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of 2-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 157010088) is 2-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for 2-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for 2-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-methyloxane-3,4,5-triol is COc1cc(-c2[o+]c3cc(O)cc(OC4OC(CO)C(O)C(O)C4O)c3cc2OC2OC(C)C(O)C(O)C2O)cc(OC)c1O.

What is the InChIKey of 2-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is GNUHZLJAPZCZJW-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H34O16/c1-10-20(32)23(35)25(37)28(41-10)44-18-8-13-14(42-27(18)11-4-16(39-2)21(33)17(5-11)40-3)6-12(31)7-15(13)43-29-26(38)24(36)22(34)19(9-30)45-29/h4-8,10,19-20,22-26,28-30,32,34-38H,9H2,1-3H3,(H-,31,33)/p+1.

What are the key properties of 2-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-methyloxane-3,4,5-triol?

2-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 639.58 g/mol, XLogP of -0.81, 8 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 157010088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).