[(2R,3S,4S,5S,6S)-5-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4-dihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

C52H56O26 — CID 163159954

About [(2R,3S,4S,5S,6S)-5-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4-dihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

[(2R,3S,4S,5S,6S)-5-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4-dihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 163159954) has the molecular formula C52H56O26 and a molecular weight of 1096.99 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6S)-5-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4-dihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5S,6S)-5-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4-dihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 163159954
• Molecular Formula: C52H56O26
• Molecular Weight: 1096.99 g/mol
• Exact Mass: 1096.31
• IUPAC Name: [(2R,3S,4S,5S,6S)-5-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4-dihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: COc1cc(/C=C/C(=O)O[C@@H]2[C@H](O[C@@H]3[C@H](OC4=Cc5c(cc(O)cc5O[C@@H]5O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O)OC4c4ccc(O)c(O)c4)O[C@H](COC(=O)/C=C/c4ccc(O)cc4)[C@@H](O)[C@@H]3O)OC[C@H](O)[C@@H]2O)cc(OC)c1O
• InChI: InChI=1S/C52H56O26/c1-68-33-13-23(14-34(69-2)41(33)62)6-12-39(60)77-48-40(61)30(58)20-71-51(48)78-49-45(66)43(64)37(21-70-38(59)11-5-22-3-8-25(54)9-4-22)76-52(49)74-35-18-27-31(72-47(35)24-7-10-28(56)29(57)15-24)16-26(55)17-32(27)73-50-46(67)44(65)42(63)36(19-53)75-50/h3-18,30,36-37,40,42-58,61-67H,19-21H2,1-2H3/b11-5+,12-6+/t30-,36+,37+,40-,42+,43+,44+,45-,46-,47?,48-,49-,50+,51-,52+/m0/s1
• InChIKey: QPQGZNKWQRAKCH-OEEDEVQGSA-N
• XLogP: -0.31
• TPSA: 398.66 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 26
• Rotatable Bonds: 17
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.99
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4S,5S,6S)-5-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4-dihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 163159954) is [(2R,3S,4S,5S,6S)-5-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4-dihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.

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

The canonical SMILES for [(2R,3S,4S,5S,6S)-5-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4-dihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)O[C@@H]2[C@H](O[C@@H]3[C@H](OC4=Cc5c(cc(O)cc5O[C@@H]5O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O)OC4c4ccc(O)c(O)c4)O[C@H](COC(=O)/C=C/c4ccc(O)cc4)[C@@H](O)[C@@H]3O)OC[C@H](O)[C@@H]2O)cc(OC)c1O.

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

The InChIKey is QPQGZNKWQRAKCH-OEEDEVQGSA-N. The full InChI is InChI=1S/C52H56O26/c1-68-33-13-23(14-34(69-2)41(33)62)6-12-39(60)77-48-40(61)30(58)20-71-51(48)78-49-45(66)43(64)37(21-70-38(59)11-5-22-3-8-25(54)9-4-22)76-52(49)74-35-18-27-31(72-47(35)24-7-10-28(56)29(57)15-24)16-26(55)17-32(27)73-50-46(67)44(65)42(63)36(19-53)75-50/h3-18,30,36-37,40,42-58,61-67H,19-21H2,1-2H3/b11-5+,12-6+/t30-,36+,37+,40-,42+,43+,44+,45-,46-,47?,48-,49-,50+,51-,52+/m0/s1.

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

[(2R,3S,4S,5S,6S)-5-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4-dihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 1096.99 g/mol, XLogP of -0.31, 17 rotatable bonds, 13 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5S,6S)-5-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4-dihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 163159954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).