[(2R,3S,4S,5S)-5-[(2R,3S,4S,5R,6S)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C36H42O19 — CID 162888850

About [(2R,3S,4S,5S)-5-[(2R,3S,4S,5R,6S)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[(2R,3S,4S,5S)-5-[(2R,3S,4S,5R,6S)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 162888850) has the molecular formula C36H42O19 and a molecular weight of 778.71 g/mol. Its IUPAC name is [(2R,3S,4S,5S)-5-[(2R,3S,4S,5R,6S)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5S)-5-[(2R,3S,4S,5R,6S)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• PubChem CID: 162888850
• Molecular Formula: C36H42O19
• Molecular Weight: 778.71 g/mol
• Exact Mass: 778.23
• IUPAC Name: [(2R,3S,4S,5S)-5-[(2R,3S,4S,5R,6S)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES: COc1cc(/C=C/C(=O)OC[C@H]2O[C@@](CO)(O[C@H]3O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](O)[C@@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H]2O)ccc1O
• InChI: InChI=1S/C36H42O19/c1-18(38)49-16-27-33(51-19(2)39)31(45)32(46)35(52-27)55-36(17-37)34(53-29(43)12-8-21-6-10-23(41)25(14-21)48-4)30(44)26(54-36)15-50-28(42)11-7-20-5-9-22(40)24(13-20)47-3/h5-14,26-27,30-35,37,40-41,44-46H,15-17H2,1-4H3/b11-7+,12-8+/t26-,27+,30+,31+,32+,33+,34+,35-,36+/m1/s1
• InChIKey: ZRDGSDOGCXGCQI-ZRSVDNDHSA-N
• XLogP: -0.30
• TPSA: 272.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.71
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S)-5-[(2R,3S,4S,5R,6S)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The IUPAC name of [(2R,3S,4S,5S)-5-[(2R,3S,4S,5R,6S)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 162888850) is [(2R,3S,4S,5S)-5-[(2R,3S,4S,5R,6S)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2R,3S,4S,5S)-5-[(2R,3S,4S,5R,6S)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [(2R,3S,4S,5S)-5-[(2R,3S,4S,5R,6S)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OC[C@H]2O[C@@](CO)(O[C@H]3O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](O)[C@@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H]2O)ccc1O.

What is the InChIKey of [(2R,3S,4S,5S)-5-[(2R,3S,4S,5R,6S)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The InChIKey is ZRDGSDOGCXGCQI-ZRSVDNDHSA-N. The full InChI is InChI=1S/C36H42O19/c1-18(38)49-16-27-33(51-19(2)39)31(45)32(46)35(52-27)55-36(17-37)34(53-29(43)12-8-21-6-10-23(41)25(14-21)48-4)30(44)26(54-36)15-50-28(42)11-7-20-5-9-22(40)24(13-20)47-3/h5-14,26-27,30-35,37,40-41,44-46H,15-17H2,1-4H3/b11-7+,12-8+/t26-,27+,30+,31+,32+,33+,34+,35-,36+/m1/s1.

What are the key properties of [(2R,3S,4S,5S)-5-[(2R,3S,4S,5R,6S)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

[(2R,3S,4S,5S)-5-[(2R,3S,4S,5R,6S)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 778.71 g/mol, XLogP of -0.30, 15 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5S)-5-[(2R,3S,4S,5R,6S)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 162888850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).