[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-5-yl]oxy]oxan-2-yl]methyl hydrogen carbonate

C30H37O19+ — CID 163122875

About [3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-5-yl]oxy]oxan-2-yl]methyl hydrogen carbonate

[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-5-yl]oxy]oxan-2-yl]methyl hydrogen carbonate (PubChem CID 163122875) has the molecular formula C30H37O19+ and a molecular weight of 701.61 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-5-yl]oxy]oxan-2-yl]methyl hydrogen carbonate.

Molecular Properties

• Compound Name: [3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-5-yl]oxy]oxan-2-yl]methyl hydrogen carbonate
• PubChem CID: 163122875
• Molecular Formula: C30H37O19+
• Molecular Weight: 701.61 g/mol
• Exact Mass: 701.19
• IUPAC Name: [3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-5-yl]oxy]oxan-2-yl]methyl hydrogen carbonate
• SMILES: COc1cc(C2[OH+]c3cc(O)cc(OC4OC(COC(=O)O)C(O)C(O)C4O)c3C=C2OC2OC(CO)C(O)C(O)C2O)cc(OC)c1O
• InChI: InChI=1S/C30H36O19/c1-42-15-3-10(4-16(43-2)20(15)33)27-17(47-29-25(38)23(36)21(34)18(8-31)48-29)7-12-13(45-27)5-11(32)6-14(12)46-28-26(39)24(37)22(35)19(49-28)9-44-30(40)41/h3-7,18-19,21-29,31-39H,8-9H2,1-2H3,(H,40,41)/p+1
• InChIKey: CDPOXBJXQHVSSO-UHFFFAOYSA-O
• XLogP: -1.85
• TPSA: 296.78 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	701.61
LogP ≤ 5	-1.85
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-5-yl]oxy]oxan-2-yl]methyl hydrogen carbonate (CID 163122875) is [3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-5-yl]oxy]oxan-2-yl]methyl hydrogen carbonate.

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

The canonical SMILES for [3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-5-yl]oxy]oxan-2-yl]methyl hydrogen carbonate is COc1cc(C2[OH+]c3cc(O)cc(OC4OC(COC(=O)O)C(O)C(O)C4O)c3C=C2OC2OC(CO)C(O)C(O)C2O)cc(OC)c1O.

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

The InChIKey is CDPOXBJXQHVSSO-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H36O19/c1-42-15-3-10(4-16(43-2)20(15)33)27-17(47-29-25(38)23(36)21(34)18(8-31)48-29)7-12-13(45-27)5-11(32)6-14(12)46-28-26(39)24(37)22(35)19(49-28)9-44-30(40)41/h3-7,18-19,21-29,31-39H,8-9H2,1-2H3,(H,40,41)/p+1.

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

[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-5-yl]oxy]oxan-2-yl]methyl hydrogen carbonate has a molecular weight of 701.61 g/mol, XLogP of -1.85, 10 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-5-yl]oxy]oxan-2-yl]methyl hydrogen carbonate is sourced from PubChem (CID 163122875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).