[(2S,3S,4S,5S,6S)-6-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C43H49O23+ — CID 636611

About [(2S,3S,4S,5S,6S)-6-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[(2S,3S,4S,5S,6S)-6-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 636611) has the molecular formula C43H49O23+ and a molecular weight of 933.84 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6S)-6-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5S,6S)-6-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• PubChem CID: 636611
• Molecular Formula: C43H49O23+
• Molecular Weight: 933.84 g/mol
• Exact Mass: 933.27
• IUPAC Name: [(2S,3S,4S,5S,6S)-6-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES: COc1cc(/C=C/C(=O)OC[C@@H]2O[C@@H](O[C@H]3[C@H](Oc4cc5c(O[C@@H]6O[C@@H](CO)[C@@H](O)C(O)[C@H]6O)cc(O)cc5[o+]c4-c4ccc(O)cc4)O[C@@H](CO)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)ccc1O
• InChI: InChI=1S/C43H48O23/c1-58-25-10-17(2-8-22(25)48)3-9-30(49)59-16-29-33(52)35(54)38(57)42(65-29)66-40-36(55)32(51)28(15-45)64-43(40)62-26-13-21-23(60-39(26)18-4-6-19(46)7-5-18)11-20(47)12-24(21)61-41-37(56)34(53)31(50)27(14-44)63-41/h2-13,27-29,31-38,40-45,50-57H,14-16H2,1H3,(H2-,46,47,48,49)/p+1/t27-,28-,29-,31+,32+,33+,34?,35-,36+,37+,38-,40+,41+,42-,43+/m0/s1
• InChIKey: UGTGIJBSJYTLCT-NMTXTJOUSA-O
• XLogP: -2.05
• TPSA: 365.20 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.84
LogP ≤ 5	-2.05
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'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 [(2S,3S,4S,5S,6S)-6-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The IUPAC name of [(2S,3S,4S,5S,6S)-6-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 636611) is [(2S,3S,4S,5S,6S)-6-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

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

The canonical SMILES for [(2S,3S,4S,5S,6S)-6-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OC[C@@H]2O[C@@H](O[C@H]3[C@H](Oc4cc5c(O[C@@H]6O[C@@H](CO)[C@@H](O)C(O)[C@H]6O)cc(O)cc5[o+]c4-c4ccc(O)cc4)O[C@@H](CO)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)ccc1O.

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

The InChIKey is UGTGIJBSJYTLCT-NMTXTJOUSA-O. The full InChI is InChI=1S/C43H48O23/c1-58-25-10-17(2-8-22(25)48)3-9-30(49)59-16-29-33(52)35(54)38(57)42(65-29)66-40-36(55)32(51)28(15-45)64-43(40)62-26-13-21-23(60-39(26)18-4-6-19(46)7-5-18)11-20(47)12-24(21)61-41-37(56)34(53)31(50)27(14-44)63-41/h2-13,27-29,31-38,40-45,50-57H,14-16H2,1H3,(H2-,46,47,48,49)/p+1/t27-,28-,29-,31+,32+,33+,34?,35-,36+,37+,38-,40+,41+,42-,43+/m0/s1.

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

[(2S,3S,4S,5S,6S)-6-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 933.84 g/mol, XLogP of -2.05, 14 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5S,6S)-6-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 636611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).