[(2R,3S,4R,5S,6R)-5-acetyloxy-4-[(2R,3R,4S,5R,6R)-3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[2-(3,4-diacetyloxyphenyl)ethoxy]-2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

C43H54O23 — CID 162932751

IUPAC[(2R,3S,4R,5S,6R)-5-acetyloxy-4-[(2R,3R,4S,5R,6R)-3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[2-(3,4-diacetyloxyphenyl)ethoxy]-2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
SMILESCC(=O)Oc1ccc(CCO[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](OC(=O)C=Cc3ccc(O)cc3)[C@@H](O[C@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3OC(C)=O)[C@@H]2OC(C)=O)cc1OC(C)=O
InChIInChI=1S/C43H54O23/c1-19-32(51)35(54)38(61-22(4)47)43(58-19)66-39-37(65-31(50)13-9-24-6-10-26(49)11-7-24)30(18-57-41-36(55)34(53)33(52)29(17-44)63-41)64-42(40(39)62-23(5)48)56-15-14-25-8-12-27(59-20(2)45)28(16-25)60-21(3)46/h6-13,16,19,29-30,32-44,49,51-55H,14-15,17-18H2,1-5H3/t19-,29-,30-,32+,33-,34+,35+,36+,37+,38-,39-,40+,41+,42-,43-/m1/s1
InChIKeyDLISRBQYVWYWCG-XEHGTZOWSA-N
MW938.88 g/mol
LogP-1.32
Rot. Bonds17

About [(2R,3S,4R,5S,6R)-5-acetyloxy-4-[(2R,3R,4S,5R,6R)-3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[2-(3,4-diacetyloxyphenyl)ethoxy]-2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

[(2R,3S,4R,5S,6R)-5-acetyloxy-4-[(2R,3R,4S,5R,6R)-3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[2-(3,4-diacetyloxyphenyl)ethoxy]-2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 162932751) has the molecular formula C43H54O23 and a molecular weight of 938.88 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6R)-5-acetyloxy-4-[(2R,3R,4S,5R,6R)-3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[2-(3,4-diacetyloxyphenyl)ethoxy]-2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6R)-5-acetyloxy-4-[(2R,3R,4S,5R,6R)-3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[2-(3,4-diacetyloxyphenyl)ethoxy]-2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID162932751
Molecular FormulaC43H54O23
Molecular Weight938.88 g/mol
Exact Mass938.31
IUPAC Name[(2R,3S,4R,5S,6R)-5-acetyloxy-4-[(2R,3R,4S,5R,6R)-3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[2-(3,4-diacetyloxyphenyl)ethoxy]-2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
SMILESCC(=O)Oc1ccc(CCO[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](OC(=O)C=Cc3ccc(O)cc3)[C@@H](O[C@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3OC(C)=O)[C@@H]2OC(C)=O)cc1OC(C)=O
InChIInChI=1S/C43H54O23/c1-19-32(51)35(54)38(61-22(4)47)43(58-19)66-39-37(65-31(50)13-9-24-6-10-26(49)11-7-24)30(18-57-41-36(55)34(53)33(52)29(17-44)63-41)64-42(40(39)62-23(5)48)56-15-14-25-8-12-27(59-20(2)45)28(16-25)60-21(3)46/h6-13,16,19,29-30,32-44,49,51-55H,14-15,17-18H2,1-5H3/t19-,29-,30-,32+,33-,34+,35+,36+,37+,38-,39-,40+,41+,42-,43-/m1/s1
InChIKeyDLISRBQYVWYWCG-XEHGTZOWSA-N
XLogP-1.32
TPSA328.49 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.88
LogP ≤ 5-1.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

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,3S,4R,5S,6R)-5-acetyloxy-4-[(2R,3R,4S,5R,6R)-3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[2-(3,4-diacetyloxyphenyl)ethoxy]-2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 127258928
[6-[2-(3-acetyloxy-4-hydroxyphenyl)ethoxy]-5-hydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162848396
[(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-4-hydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162960277
[(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 46228754
[(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 22524194
[(2S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 171318088
[5-acetyloxy-4-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162972745
[(2S,3S,4R,5R,6S)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162990194
[(2S,3S,4S,5S,6S)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 154828090
[(2S,3S,4S,5S,6S)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 154828105
[(2R,3S,4R,5R,6R)-2-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162943412
[(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162911845

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6R)-5-acetyloxy-4-[(2R,3R,4S,5R,6R)-3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[2-(3,4-diacetyloxyphenyl)ethoxy]-2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of [(2R,3S,4R,5S,6R)-5-acetyloxy-4-[(2R,3R,4S,5R,6R)-3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[2-(3,4-diacetyloxyphenyl)ethoxy]-2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate (CID 162932751) is [(2R,3S,4R,5S,6R)-5-acetyloxy-4-[(2R,3R,4S,5R,6R)-3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[2-(3,4-diacetyloxyphenyl)ethoxy]-2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R,3S,4R,5S,6R)-5-acetyloxy-4-[(2R,3R,4S,5R,6R)-3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[2-(3,4-diacetyloxyphenyl)ethoxy]-2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R,3S,4R,5S,6R)-5-acetyloxy-4-[(2R,3R,4S,5R,6R)-3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[2-(3,4-diacetyloxyphenyl)ethoxy]-2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate is CC(=O)Oc1ccc(CCO[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](OC(=O)C=Cc3ccc(O)cc3)[C@@H](O[C@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3OC(C)=O)[C@@H]2OC(C)=O)cc1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5S,6R)-5-acetyloxy-4-[(2R,3R,4S,5R,6R)-3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[2-(3,4-diacetyloxyphenyl)ethoxy]-2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is DLISRBQYVWYWCG-XEHGTZOWSA-N. The full InChI is InChI=1S/C43H54O23/c1-19-32(51)35(54)38(61-22(4)47)43(58-19)66-39-37(65-31(50)13-9-24-6-10-26(49)11-7-24)30(18-57-41-36(55)34(53)33(52)29(17-44)63-41)64-42(40(39)62-23(5)48)56-15-14-25-8-12-27(59-20(2)45)28(16-25)60-21(3)46/h6-13,16,19,29-30,32-44,49,51-55H,14-15,17-18H2,1-5H3/t19-,29-,30-,32+,33-,34+,35+,36+,37+,38-,39-,40+,41+,42-,43-/m1/s1.
What are the key properties of [(2R,3S,4R,5S,6R)-5-acetyloxy-4-[(2R,3R,4S,5R,6R)-3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[2-(3,4-diacetyloxyphenyl)ethoxy]-2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?
[(2R,3S,4R,5S,6R)-5-acetyloxy-4-[(2R,3R,4S,5R,6R)-3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[2-(3,4-diacetyloxyphenyl)ethoxy]-2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 938.88 g/mol, XLogP of -1.32, 17 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6R)-5-acetyloxy-4-[(2R,3R,4S,5R,6R)-3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[2-(3,4-diacetyloxyphenyl)ethoxy]-2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162932751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).