[(2R,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4R,5S,6S)-6-(acetyloxymethyl)-3-hydroxy-5-(2-oxopropyl)-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate

C63H78O34 — CID 162841170

About [(2R,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4R,5S,6S)-6-(acetyloxymethyl)-3-hydroxy-5-(2-oxopropyl)-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate

[(2R,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4R,5S,6S)-6-(acetyloxymethyl)-3-hydroxy-5-(2-oxopropyl)-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate (PubChem CID 162841170) has the molecular formula C63H78O34 and a molecular weight of 1379.28 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4R,5S,6S)-6-(acetyloxymethyl)-3-hydroxy-5-(2-oxopropyl)-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4R,5S,6S)-6-(acetyloxymethyl)-3-hydroxy-5-(2-oxopropyl)-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate
• PubChem CID: 162841170
• Molecular Formula: C63H78O34
• Molecular Weight: 1379.28 g/mol
• Exact Mass: 1378.44
• IUPAC Name: [(2R,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4R,5S,6S)-6-(acetyloxymethyl)-3-hydroxy-5-(2-oxopropyl)-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate
• SMILES: COc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@@H]3O[C@H](COC(C)=O)C(CC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O)[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@@]3(COC(=O)/C=C/c4ccc(O)cc4)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)c3ccccc3)O[C@@H]2COC(C)=O)ccc1O
• InChI: InChI=1S/C63H78O34/c1-28(67)20-35-41(25-84-29(2)68)89-61(52(81)53(35)92-59-50(79)48(77)45(74)38(22-64)87-59)93-55-54(91-44(73)19-14-32-12-17-36(71)37(21-32)83-4)42(26-85-30(3)69)90-62(56(55)94-60-51(80)49(78)46(75)39(23-65)88-60)97-63(27-86-43(72)18-13-31-10-15-34(70)16-11-31)57(47(76)40(24-66)96-63)95-58(82)33-8-6-5-7-9-33/h5-19,21,35,38-42,45-57,59-62,64-66,70-71,74-81H,20,22-27H2,1-4H3/b18-13+,19-14+/t35?,38-,39+,40-,41-,42-,45+,46-,47-,48-,49+,50-,51-,52-,53-,54-,55+,56-,57+,59+,60+,61+,62-,63-/m1/s1
• InChIKey: ZDUBWGVBVQPWIH-GVDQMDBFSA-N
• XLogP: -3.73
• TPSA: 503.86 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 34
• Rotatable Bonds: 27
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1379.28
LogP ≤ 5	-3.73
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	34

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,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4R,5S,6S)-6-(acetyloxymethyl)-3-hydroxy-5-(2-oxopropyl)-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate?

The IUPAC name of [(2R,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4R,5S,6S)-6-(acetyloxymethyl)-3-hydroxy-5-(2-oxopropyl)-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate (CID 162841170) is [(2R,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4R,5S,6S)-6-(acetyloxymethyl)-3-hydroxy-5-(2-oxopropyl)-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate.

What is the SMILES notation for [(2R,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4R,5S,6S)-6-(acetyloxymethyl)-3-hydroxy-5-(2-oxopropyl)-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate?

The canonical SMILES for [(2R,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4R,5S,6S)-6-(acetyloxymethyl)-3-hydroxy-5-(2-oxopropyl)-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate is COc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@@H]3O[C@H](COC(C)=O)C(CC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O)[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@@]3(COC(=O)/C=C/c4ccc(O)cc4)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)c3ccccc3)O[C@@H]2COC(C)=O)ccc1O.

What is the InChIKey of [(2R,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4R,5S,6S)-6-(acetyloxymethyl)-3-hydroxy-5-(2-oxopropyl)-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate?

The InChIKey is ZDUBWGVBVQPWIH-GVDQMDBFSA-N. The full InChI is InChI=1S/C63H78O34/c1-28(67)20-35-41(25-84-29(2)68)89-61(52(81)53(35)92-59-50(79)48(77)45(74)38(22-64)87-59)93-55-54(91-44(73)19-14-32-12-17-36(71)37(21-32)83-4)42(26-85-30(3)69)90-62(56(55)94-60-51(80)49(78)46(75)39(23-65)88-60)97-63(27-86-43(72)18-13-31-10-15-34(70)16-11-31)57(47(76)40(24-66)96-63)95-58(82)33-8-6-5-7-9-33/h5-19,21,35,38-42,45-57,59-62,64-66,70-71,74-81H,20,22-27H2,1-4H3/b18-13+,19-14+/t35?,38-,39+,40-,41-,42-,45+,46-,47-,48-,49+,50-,51-,52-,53-,54-,55+,56-,57+,59+,60+,61+,62-,63-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4R,5S,6S)-6-(acetyloxymethyl)-3-hydroxy-5-(2-oxopropyl)-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate?

[(2R,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4R,5S,6S)-6-(acetyloxymethyl)-3-hydroxy-5-(2-oxopropyl)-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate has a molecular weight of 1379.28 g/mol, XLogP of -3.73, 27 rotatable bonds, 13 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4R,5S,6S)-6-(acetyloxymethyl)-3-hydroxy-5-(2-oxopropyl)-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate is sourced from PubChem (CID 162841170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).