[6-[4,5-dihydroxy-2-[7-hydroxy-2-(4-hydroxyphenyl)-5-[4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate

C41H47O22+ — CID 154621509

About [6-[4,5-dihydroxy-2-[7-hydroxy-2-(4-hydroxyphenyl)-5-[4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate

[6-[4,5-dihydroxy-2-[7-hydroxy-2-(4-hydroxyphenyl)-5-[4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate (PubChem CID 154621509) has the molecular formula C41H47O22+ and a molecular weight of 891.80 g/mol. Its IUPAC name is [6-[4,5-dihydroxy-2-[7-hydroxy-2-(4-hydroxyphenyl)-5-[4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate.

Molecular Properties

• Compound Name: [6-[4,5-dihydroxy-2-[7-hydroxy-2-(4-hydroxyphenyl)-5-[4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate
• PubChem CID: 154621509
• Molecular Formula: C41H47O22+
• Molecular Weight: 891.80 g/mol
• Exact Mass: 891.26
• IUPAC Name: [6-[4,5-dihydroxy-2-[7-hydroxy-2-(4-hydroxyphenyl)-5-[4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate
• SMILES: O=C(OCC1OC(OC2C(Oc3cc4c(OC5CC(O)C(O)C(O)C(CO)O5)cc(O)cc4[o+]c3-c3ccc(O)cc3)OC(CO)C(O)C2O)C(O)C(O)C1O)c1ccc(O)cc1
• InChI: InChI=1S/C41H46O22/c42-13-26-31(49)30(48)22(47)12-29(58-26)57-23-9-20(46)10-24-21(23)11-25(37(59-24)16-1-5-18(44)6-2-16)60-41-38(35(53)32(50)27(14-43)61-41)63-40-36(54)34(52)33(51)28(62-40)15-56-39(55)17-3-7-19(45)8-4-17/h1-11,22,26-36,38,40-43,47-54H,12-15H2,(H2-,44,45,46,55)/p+1
• InChIKey: UVNBOASZUCHNNZ-UHFFFAOYSA-O
• XLogP: -2.07
• TPSA: 355.97 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.80
LogP ≤ 5	-2.07
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[4,5-dihydroxy-2-[7-hydroxy-2-(4-hydroxyphenyl)-5-[4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate?

The IUPAC name of [6-[4,5-dihydroxy-2-[7-hydroxy-2-(4-hydroxyphenyl)-5-[4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate (CID 154621509) is [6-[4,5-dihydroxy-2-[7-hydroxy-2-(4-hydroxyphenyl)-5-[4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate.

What is the SMILES notation for [6-[4,5-dihydroxy-2-[7-hydroxy-2-(4-hydroxyphenyl)-5-[4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate?

The canonical SMILES for [6-[4,5-dihydroxy-2-[7-hydroxy-2-(4-hydroxyphenyl)-5-[4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate is O=C(OCC1OC(OC2C(Oc3cc4c(OC5CC(O)C(O)C(O)C(CO)O5)cc(O)cc4[o+]c3-c3ccc(O)cc3)OC(CO)C(O)C2O)C(O)C(O)C1O)c1ccc(O)cc1.

What is the InChIKey of [6-[4,5-dihydroxy-2-[7-hydroxy-2-(4-hydroxyphenyl)-5-[4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate?

The InChIKey is UVNBOASZUCHNNZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H46O22/c42-13-26-31(49)30(48)22(47)12-29(58-26)57-23-9-20(46)10-24-21(23)11-25(37(59-24)16-1-5-18(44)6-2-16)60-41-38(35(53)32(50)27(14-43)61-41)63-40-36(54)34(52)33(51)28(62-40)15-56-39(55)17-3-7-19(45)8-4-17/h1-11,22,26-36,38,40-43,47-54H,12-15H2,(H2-,44,45,46,55)/p+1.

What are the key properties of [6-[4,5-dihydroxy-2-[7-hydroxy-2-(4-hydroxyphenyl)-5-[4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate?

[6-[4,5-dihydroxy-2-[7-hydroxy-2-(4-hydroxyphenyl)-5-[4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate has a molecular weight of 891.80 g/mol, XLogP of -2.07, 12 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4,5-dihydroxy-2-[7-hydroxy-2-(4-hydroxyphenyl)-5-[4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate is sourced from PubChem (CID 154621509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).