2-[[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-2H-chromen-1-ium-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C32H41O20+ — CID 163136719

About 2-[[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-2H-chromen-1-ium-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-2H-chromen-1-ium-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163136719) has the molecular formula C32H41O20+ and a molecular weight of 745.66 g/mol. Its IUPAC name is 2-[[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-2H-chromen-1-ium-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-2H-chromen-1-ium-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 163136719
• Molecular Formula: C32H41O20+
• Molecular Weight: 745.66 g/mol
• Exact Mass: 745.22
• IUPAC Name: 2-[[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-2H-chromen-1-ium-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: OCC1OC(Oc2cc(O)cc3c2C=C(OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)C(c2ccc(O)c(O)c2)[OH+]3)C(O)C(O)C1O
• InChI: InChI=1S/C32H40O20/c33-7-19-22(40)24(42)27(45)31(50-19)48-17-5-11(35)4-16-12(17)6-18(28(47-16)10-1-2-13(36)14(37)3-10)49-32-29(25(43)23(41)20(8-34)51-32)52-30-26(44)21(39)15(38)9-46-30/h1-6,15,19-45H,7-9H2/p+1
• InChIKey: IFMOCHOEOVXSPR-UHFFFAOYSA-O
• XLogP: -4.40
• TPSA: 331.17 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	745.66
LogP ≤ 5	-4.40
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', '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 2-[[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-2H-chromen-1-ium-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-2H-chromen-1-ium-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163136719) is 2-[[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-2H-chromen-1-ium-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-2H-chromen-1-ium-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-2H-chromen-1-ium-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1OC(Oc2cc(O)cc3c2C=C(OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)C(c2ccc(O)c(O)c2)[OH+]3)C(O)C(O)C1O.

What is the InChIKey of 2-[[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-2H-chromen-1-ium-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is IFMOCHOEOVXSPR-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H40O20/c33-7-19-22(40)24(42)27(45)31(50-19)48-17-5-11(35)4-16-12(17)6-18(28(47-16)10-1-2-13(36)14(37)3-10)49-32-29(25(43)23(41)20(8-34)51-32)52-30-26(44)21(39)15(38)9-46-30/h1-6,15,19-45H,7-9H2/p+1.

What are the key properties of 2-[[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-2H-chromen-1-ium-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-2H-chromen-1-ium-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 745.66 g/mol, XLogP of -4.40, 9 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-2H-chromen-1-ium-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163136719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).