(2R,3R)-8-[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)-6-ethenyl-3,4-dihydro-2H-chromene-3,5,7-triol

C42H43O18+ — CID 102328135

About (2R,3R)-8-[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)-6-ethenyl-3,4-dihydro-2H-chromene-3,5,7-triol

(2R,3R)-8-[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)-6-ethenyl-3,4-dihydro-2H-chromene-3,5,7-triol (PubChem CID 102328135) has the molecular formula C42H43O18+ and a molecular weight of 835.79 g/mol. Its IUPAC name is (2R,3R)-8-[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)-6-ethenyl-3,4-dihydro-2H-chromene-3,5,7-triol.

Molecular Properties

• Compound Name: (2R,3R)-8-[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)-6-ethenyl-3,4-dihydro-2H-chromene-3,5,7-triol
• PubChem CID: 102328135
• Molecular Formula: C42H43O18+
• Molecular Weight: 835.79 g/mol
• Exact Mass: 835.24
• IUPAC Name: (2R,3R)-8-[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)-6-ethenyl-3,4-dihydro-2H-chromene-3,5,7-triol
• SMILES: C=Cc1c(O)c2c(c(C(C)c3c(O)cc(O)c4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(-c5cc(OC)c(O)c(OC)c5)[o+]c34)c1O)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2
• InChI: InChI=1S/C42H42O18/c1-5-18-32(49)20-11-25(48)38(16-6-7-21(44)23(46)8-16)59-41(20)31(33(18)50)15(2)30-24(47)13-22(45)19-12-28(57-42-37(54)36(53)35(52)29(14-43)58-42)39(60-40(19)30)17-9-26(55-3)34(51)27(10-17)56-4/h5-10,12-13,15,25,29,35-38,42-43,48,52-54H,1,11,14H2,2-4H3,(H6-,44,45,46,47,49,50,51)/p+1/t15?,25-,29-,35-,36+,37-,38-,42-/m1/s1
• InChIKey: GGZSBGFDFRZKLS-LKVBBPLDSA-O
• XLogP: 3.35
• TPSA: 300.21 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.79
LogP ≤ 5	3.35
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-[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)-6-ethenyl-3,4-dihydro-2H-chromene-3,5,7-triol?

The IUPAC name of (2R,3R)-8-[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)-6-ethenyl-3,4-dihydro-2H-chromene-3,5,7-triol (CID 102328135) is (2R,3R)-8-[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)-6-ethenyl-3,4-dihydro-2H-chromene-3,5,7-triol.

What is the SMILES notation for (2R,3R)-8-[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)-6-ethenyl-3,4-dihydro-2H-chromene-3,5,7-triol?

The canonical SMILES for (2R,3R)-8-[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)-6-ethenyl-3,4-dihydro-2H-chromene-3,5,7-triol is C=Cc1c(O)c2c(c(C(C)c3c(O)cc(O)c4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(-c5cc(OC)c(O)c(OC)c5)[o+]c34)c1O)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2.

What is the InChIKey of (2R,3R)-8-[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)-6-ethenyl-3,4-dihydro-2H-chromene-3,5,7-triol?

The InChIKey is GGZSBGFDFRZKLS-LKVBBPLDSA-O. The full InChI is InChI=1S/C42H42O18/c1-5-18-32(49)20-11-25(48)38(16-6-7-21(44)23(46)8-16)59-41(20)31(33(18)50)15(2)30-24(47)13-22(45)19-12-28(57-42-37(54)36(53)35(52)29(14-43)58-42)39(60-40(19)30)17-9-26(55-3)34(51)27(10-17)56-4/h5-10,12-13,15,25,29,35-38,42-43,48,52-54H,1,11,14H2,2-4H3,(H6-,44,45,46,47,49,50,51)/p+1/t15?,25-,29-,35-,36+,37-,38-,42-/m1/s1.

What are the key properties of (2R,3R)-8-[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)-6-ethenyl-3,4-dihydro-2H-chromene-3,5,7-triol?

(2R,3R)-8-[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)-6-ethenyl-3,4-dihydro-2H-chromene-3,5,7-triol has a molecular weight of 835.79 g/mol, XLogP of 3.35, 10 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-8-[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)-6-ethenyl-3,4-dihydro-2H-chromene-3,5,7-triol is sourced from PubChem (CID 102328135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).