[(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

C36H39O18+ — CID 163142871

About [(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

[(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 163142871) has the molecular formula C36H39O18+ and a molecular weight of 759.69 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 163142871
• Molecular Formula: C36H39O18+
• Molecular Weight: 759.69 g/mol
• Exact Mass: 759.21
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](OC2=Cc3c(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc3[OH+]C2c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C36H38O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-4-7-20(40)21(41)9-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-3-15-1-5-17(38)6-2-15/h1-12,25-26,28-41,43-48H,13-14H2/p+1/b8-3+/t25-,26+,28+,29+,30-,31-,32-,33+,34?,35+,36+/m0/s1
• InChIKey: KKUQMPILPRGJBR-XCRJUWCSSA-O
• XLogP: -0.89
• TPSA: 298.55 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.69
LogP ≤ 5	-0.89
H-Bond Donors ≤ 5	11
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 163142871) is [(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](OC2=Cc3c(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc3[OH+]C2c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is KKUQMPILPRGJBR-XCRJUWCSSA-O. The full InChI is InChI=1S/C36H38O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-4-7-20(40)21(41)9-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-3-15-1-5-17(38)6-2-15/h1-12,25-26,28-41,43-48H,13-14H2/p+1/b8-3+/t25-,26+,28+,29+,30-,31-,32-,33+,34?,35+,36+/m0/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

[(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 759.69 g/mol, XLogP of -0.89, 10 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 163142871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).