(2R,3R)-8-[(1S)-1-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-8-yl]ethyl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol

C40H41O18+ — CID 101333136

About (2R,3R)-8-[(1S)-1-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-8-yl]ethyl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol

(2R,3R)-8-[(1S)-1-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-8-yl]ethyl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol (PubChem CID 101333136) has the molecular formula C40H41O18+ and a molecular weight of 809.75 g/mol. Its IUPAC name is (2R,3R)-8-[(1S)-1-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-8-yl]ethyl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol.

Molecular Properties

• Compound Name: (2R,3R)-8-[(1S)-1-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-8-yl]ethyl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
• PubChem CID: 101333136
• Molecular Formula: C40H41O18+
• Molecular Weight: 809.75 g/mol
• Exact Mass: 809.23
• IUPAC Name: (2R,3R)-8-[(1S)-1-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-8-yl]ethyl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
• SMILES: COc1cc(-c2[o+]c3c([C@@H](C)c4c(O)cc(O)c5c4O[C@H](c4ccc(O)c(O)c4)[C@H](O)C5)c(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O
• InChI: InChI=1S/C40H40O18/c1-14(30-23(46)11-20(43)17-9-25(48)36(57-38(17)30)15-4-5-19(42)22(45)6-15)31-24(47)12-21(44)18-10-28(55-40-35(52)34(51)33(50)29(13-41)56-40)37(58-39(18)31)16-7-26(53-2)32(49)27(8-16)54-3/h4-8,10-12,14,25,29,33-36,40-41,48,50-52H,9,13H2,1-3H3,(H6-,42,43,44,45,46,47,49)/p+1/t14-,25+,29+,33+,34-,35+,36+,40+/m0/s1
• InChIKey: OWEZHPRMUFSMFC-OZUIRVEWSA-O
• XLogP: 2.70
• TPSA: 300.21 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.75
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

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 (2R,3R)-8-[(1S)-1-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-8-yl]ethyl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol?

The IUPAC name of (2R,3R)-8-[(1S)-1-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-8-yl]ethyl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol (CID 101333136) is (2R,3R)-8-[(1S)-1-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-8-yl]ethyl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol.

What is the SMILES notation for (2R,3R)-8-[(1S)-1-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-8-yl]ethyl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol?

The canonical SMILES for (2R,3R)-8-[(1S)-1-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-8-yl]ethyl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol is COc1cc(-c2[o+]c3c([C@@H](C)c4c(O)cc(O)c5c4O[C@H](c4ccc(O)c(O)c4)[C@H](O)C5)c(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O.

What is the InChIKey of (2R,3R)-8-[(1S)-1-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-8-yl]ethyl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol?

The InChIKey is OWEZHPRMUFSMFC-OZUIRVEWSA-O. The full InChI is InChI=1S/C40H40O18/c1-14(30-23(46)11-20(43)17-9-25(48)36(57-38(17)30)15-4-5-19(42)22(45)6-15)31-24(47)12-21(44)18-10-28(55-40-35(52)34(51)33(50)29(13-41)56-40)37(58-39(18)31)16-7-26(53-2)32(49)27(8-16)54-3/h4-8,10-12,14,25,29,33-36,40-41,48,50-52H,9,13H2,1-3H3,(H6-,42,43,44,45,46,47,49)/p+1/t14-,25+,29+,33+,34-,35+,36+,40+/m0/s1.

What are the key properties of (2R,3R)-8-[(1S)-1-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-8-yl]ethyl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol?

(2R,3R)-8-[(1S)-1-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-8-yl]ethyl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol has a molecular weight of 809.75 g/mol, XLogP of 2.70, 9 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-8-[(1S)-1-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-8-yl]ethyl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol is sourced from PubChem (CID 101333136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).