2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol chloride

C32H39ClO21 — CID 167996506

About 2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol chloride

2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol chloride (PubChem CID 167996506) has the molecular formula C32H39ClO21 and a molecular weight of 795.10 g/mol. Its IUPAC name is 2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol chloride.

Molecular Properties

• Compound Name: 2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol chloride
• PubChem CID: 167996506
• Molecular Formula: C32H39ClO21
• Molecular Weight: 795.10 g/mol
• Exact Mass: 794.17
• IUPAC Name: 2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol chloride
• SMILES: OCC1OC(Oc2cc(O)cc3[o+]c(-c4cc(O)c(O)c(O)c4)c(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)cc23)C(O)C(O)C1O.[Cl-]
• InChI: InChI=1S/C32H38O21.ClH/c33-6-18-22(41)24(43)27(46)31(51-18)49-16-4-10(35)3-15-11(16)5-17(28(48-15)9-1-12(36)20(39)13(37)2-9)50-32-29(25(44)23(42)19(7-34)52-32)53-30-26(45)21(40)14(38)8-47-30;/h1-5,14,18-19,21-27,29-34,38,40-46H,6-8H2,(H3-,35,36,37,39);1H
• InChIKey: YBQPFHZHJBQQGV-UHFFFAOYSA-N
• XLogP: -6.97
• TPSA: 349.90 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.10
LogP ≤ 5	-6.97
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

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-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol chloride?

The IUPAC name of 2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol chloride (CID 167996506) is 2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol chloride.

What is the SMILES notation for 2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol chloride?

The canonical SMILES for 2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol chloride is OCC1OC(Oc2cc(O)cc3[o+]c(-c4cc(O)c(O)c(O)c4)c(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)cc23)C(O)C(O)C1O.[Cl-].

What is the InChIKey of 2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol chloride?

The InChIKey is YBQPFHZHJBQQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38O21.ClH/c33-6-18-22(41)24(43)27(46)31(51-18)49-16-4-10(35)3-15-11(16)5-17(28(48-15)9-1-12(36)20(39)13(37)2-9)50-32-29(25(44)23(42)19(7-34)52-32)53-30-26(45)21(40)14(38)8-47-30;/h1-5,14,18-19,21-27,29-34,38,40-46H,6-8H2,(H3-,35,36,37,39);1H.

What are the key properties of 2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol chloride?

2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol chloride has a molecular weight of 795.10 g/mol, XLogP of -6.97, 9 rotatable bonds, 14 hydrogen bond donors, and 20 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-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol chloride is sourced from PubChem (CID 167996506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).