[(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

C53H52O22 — CID 163087693

IUPAC[(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
SMILESCOc1cc(C=CC(=O)OC[C@H]2O[C@H](O[C@]3(COC(=O)C=Cc4ccc(O)cc4)O[C@H](COC(=O)C=Cc4ccc(O)cc4)[C@@H](O)[C@@H]3OC(=O)C=Cc3ccc(O)cc3)[C@H](OC(C)=O)[C@@H](O)[C@@H]2OC(C)=O)ccc1O
InChIInChI=1S/C53H52O22/c1-30(54)70-49-42(28-68-44(61)24-14-35-10-21-39(59)40(26-35)66-3)72-52(50(48(49)65)71-31(2)55)75-53(29-69-45(62)23-12-33-6-17-37(57)18-7-33)51(73-46(63)25-13-34-8-19-38(58)20-9-34)47(64)41(74-53)27-67-43(60)22-11-32-4-15-36(56)16-5-32/h4-26,41-42,47-52,56-59,64-65H,27-29H2,1-3H3/t41-,42-,47-,48+,49-,50-,51+,52-,53+/m1/s1
InChIKeyBVUHZOUVUWDZGR-PLERITJRSA-N
MW1040.98 g/mol
LogP3.63
Rot. Bonds20

About [(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

[(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 (PubChem CID 163087693) has the molecular formula C53H52O22 and a molecular weight of 1040.98 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163087693
Molecular FormulaC53H52O22
Molecular Weight1040.98 g/mol
Exact Mass1040.30
IUPAC Name[(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
SMILESCOc1cc(C=CC(=O)OC[C@H]2O[C@H](O[C@]3(COC(=O)C=Cc4ccc(O)cc4)O[C@H](COC(=O)C=Cc4ccc(O)cc4)[C@@H](O)[C@@H]3OC(=O)C=Cc3ccc(O)cc3)[C@H](OC(C)=O)[C@@H](O)[C@@H]2OC(C)=O)ccc1O
InChIInChI=1S/C53H52O22/c1-30(54)70-49-42(28-68-44(61)24-14-35-10-21-39(59)40(26-35)66-3)72-52(50(48(49)65)71-31(2)55)75-53(29-69-45(62)23-12-33-6-17-37(57)18-7-33)51(73-46(63)25-13-34-8-19-38(58)20-9-34)47(64)41(74-53)27-67-43(60)22-11-32-4-15-36(56)16-5-32/h4-26,41-42,47-52,56-59,64-65H,27-29H2,1-3H3/t41-,42-,47-,48+,49-,50-,51+,52-,53+/m1/s1
InChIKeyBVUHZOUVUWDZGR-PLERITJRSA-N
XLogP3.63
TPSA316.10 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001040.98
LogP ≤ 53.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
[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
[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
[(2R,3R,4S,5R)-3-hydroxy-5-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 163195075
[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
[4-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 85316105
[(2S,3S,4R,5R)-4-hydroxy-2,5-bis[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162998939
[(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
[(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,5S)-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 71458382
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cc(C=CC(=O)OC[C@H]2O[C@H](O[C@]3(COC(=O)C=Cc4ccc(O)cc4)O[C@H](COC(=O)C=Cc4ccc(O)cc4)[C@@H](O)[C@@H]3OC(=O)C=Cc3ccc(O)cc3)[C@H](OC(C)=O)[C@@H](O)[C@@H]2OC(C)=O)ccc1O.
What is the InChIKey of [(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?
The InChIKey is BVUHZOUVUWDZGR-PLERITJRSA-N. The full InChI is InChI=1S/C53H52O22/c1-30(54)70-49-42(28-68-44(61)24-14-35-10-21-39(59)40(26-35)66-3)72-52(50(48(49)65)71-31(2)55)75-53(29-69-45(62)23-12-33-6-17-37(57)18-7-33)51(73-46(63)25-13-34-8-19-38(58)20-9-34)47(64)41(74-53)27-67-43(60)22-11-32-4-15-36(56)16-5-32/h4-26,41-42,47-52,56-59,64-65H,27-29H2,1-3H3/t41-,42-,47-,48+,49-,50-,51+,52-,53+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1040.98 g/mol, XLogP of 3.63, 20 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163087693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).