[(2R,3R,4S,5S)-4-[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]oxymethyl]-3-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate

C53H54O24 — CID 10534182

IUPAC[(2R,3R,4S,5S)-4-[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]oxymethyl]-3-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate
SMILESCC(=O)OC[C@H]1O[C@H](O[C@]2(COC(=O)/C=C/c3ccc(OC(C)=O)cc3)O[C@H](COC(=O)/C=C/c3ccc(OC(C)=O)cc3)[C@@H](O)[C@@H]2OC(=O)/C=C/c2ccc(OC(C)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C53H54O24/c1-29(54)65-27-43-48(71-33(5)58)49(72-34(6)59)50(73-35(7)60)52(74-43)77-53(28-67-45(62)24-15-37-10-19-40(20-11-37)69-31(3)56)51(75-46(63)25-16-38-12-21-41(22-13-38)70-32(4)57)47(64)42(76-53)26-66-44(61)23-14-36-8-17-39(18-9-36)68-30(2)55/h8-25,42-43,47-52,64H,26-28H2,1-7H3/b23-14+,24-15+,25-16+/t42-,43-,47-,48-,49+,50-,51+,52-,53+/m1/s1
InChIKeyIVFSXCODQBLKEB-VWASLSDUSA-N
MW1074.99 g/mol
LogP3.46
Rot. Bonds21

About [(2R,3R,4S,5S)-4-[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]oxymethyl]-3-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate

[(2R,3R,4S,5S)-4-[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]oxymethyl]-3-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate (PubChem CID 10534182) has the molecular formula C53H54O24 and a molecular weight of 1074.99 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-4-[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]oxymethyl]-3-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-4-[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]oxymethyl]-3-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate
PubChem CID10534182
Molecular FormulaC53H54O24
Molecular Weight1074.99 g/mol
Exact Mass1074.30
IUPAC Name[(2R,3R,4S,5S)-4-[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]oxymethyl]-3-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate
SMILESCC(=O)OC[C@H]1O[C@H](O[C@]2(COC(=O)/C=C/c3ccc(OC(C)=O)cc3)O[C@H](COC(=O)/C=C/c3ccc(OC(C)=O)cc3)[C@@H](O)[C@@H]2OC(=O)/C=C/c2ccc(OC(C)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C53H54O24/c1-29(54)65-27-43-48(71-33(5)58)49(72-34(6)59)50(73-35(7)60)52(74-43)77-53(28-67-45(62)24-15-37-10-19-40(20-11-37)69-31(3)56)51(75-46(63)25-16-38-12-21-41(22-13-38)70-32(4)57)47(64)42(76-53)26-66-44(61)23-14-36-8-17-39(18-9-36)68-30(2)55/h8-25,42-43,47-52,64H,26-28H2,1-7H3/b23-14+,24-15+,25-16+/t42-,43-,47-,48-,49+,50-,51+,52-,53+/m1/s1
InChIKeyIVFSXCODQBLKEB-VWASLSDUSA-N
XLogP3.46
TPSA310.92 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds21
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001074.99
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S)-4-[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]oxymethyl]-3-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[(2S,3S,4R,5R)-5-(acetyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]oxy-3-hydroxy-4-(3-phenylprop-2-enoyloxy)oxolan-2-yl]methyl 3-phenylprop-2-enoate
CID 162930286
[(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 10724147
[5-(acetyloxymethyl)-5-[3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]oxy-3-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]oxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 85246529
[(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-hydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3-hydroxy-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-5-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 163087693
[(2R,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-[[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 163093211
[(2R,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 44575681
[3,4,5-trihydroxy-6-[4-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2,5-bis[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 85185021
[2-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 74336998
[5-[3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-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 139292105
[(2S,3S,4R,5R)-4-acetyloxy-2-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-hydroxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 102502728
[(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
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-acetyloxyphenoxy)oxan-3-yl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 10032553

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-4-[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]oxymethyl]-3-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate?
The IUPAC name of [(2R,3R,4S,5S)-4-[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]oxymethyl]-3-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate (CID 10534182) is [(2R,3R,4S,5S)-4-[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]oxymethyl]-3-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R,3R,4S,5S)-4-[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]oxymethyl]-3-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R,3R,4S,5S)-4-[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]oxymethyl]-3-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate is CC(=O)OC[C@H]1O[C@H](O[C@]2(COC(=O)/C=C/c3ccc(OC(C)=O)cc3)O[C@H](COC(=O)/C=C/c3ccc(OC(C)=O)cc3)[C@@H](O)[C@@H]2OC(=O)/C=C/c2ccc(OC(C)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S)-4-[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]oxymethyl]-3-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate?
The InChIKey is IVFSXCODQBLKEB-VWASLSDUSA-N. The full InChI is InChI=1S/C53H54O24/c1-29(54)65-27-43-48(71-33(5)58)49(72-34(6)59)50(73-35(7)60)52(74-43)77-53(28-67-45(62)24-15-37-10-19-40(20-11-37)69-31(3)56)51(75-46(63)25-16-38-12-21-41(22-13-38)70-32(4)57)47(64)42(76-53)26-66-44(61)23-14-36-8-17-39(18-9-36)68-30(2)55/h8-25,42-43,47-52,64H,26-28H2,1-7H3/b23-14+,24-15+,25-16+/t42-,43-,47-,48-,49+,50-,51+,52-,53+/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-4-[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]oxymethyl]-3-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate?
[(2R,3R,4S,5S)-4-[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]oxymethyl]-3-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate has a molecular weight of 1074.99 g/mol, XLogP of 3.46, 21 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-4-[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]oxymethyl]-3-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate is sourced from PubChem (CID 10534182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).