[(2S,3S,4R,5R)-5-acetyloxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (E)-3-phenylprop-2-enoate

C42H48O18 — CID 162817089

IUPAC[(2S,3S,4R,5R)-5-acetyloxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (E)-3-phenylprop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(=O)/C=C/c3ccccc3)[C@H](C)OC(O[C@H]3[C@@H]4C=CO[C@@H](OC5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C42H48O18/c1-21-34(56-28(46)15-11-23-7-5-4-6-8-23)36(57-29(47)16-12-24-9-13-25(51-3)14-10-24)37(54-22(2)45)41(53-21)58-35-26-17-18-52-39(30(26)42(20-44)38(35)60-42)59-40-33(50)32(49)31(48)27(19-43)55-40/h4-18,21,26-27,30-41,43-44,48-50H,19-20H2,1-3H3/b15-11+,16-12+/t21-,26+,27+,30+,31+,32-,33+,34-,35-,36+,37+,38-,39-,40?,41?,42+/m0/s1
InChIKeyFXKHOFVDHKYWJM-ORVRTXMXSA-N
MW840.83 g/mol
LogP0.37
Rot. Bonds14

About [(2S,3S,4R,5R)-5-acetyloxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (E)-3-phenylprop-2-enoate

[(2S,3S,4R,5R)-5-acetyloxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (E)-3-phenylprop-2-enoate (PubChem CID 162817089) has the molecular formula C42H48O18 and a molecular weight of 840.83 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-acetyloxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-5-acetyloxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (E)-3-phenylprop-2-enoate
PubChem CID162817089
Molecular FormulaC42H48O18
Molecular Weight840.83 g/mol
Exact Mass840.28
IUPAC Name[(2S,3S,4R,5R)-5-acetyloxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (E)-3-phenylprop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(=O)/C=C/c3ccccc3)[C@H](C)OC(O[C@H]3[C@@H]4C=CO[C@@H](OC5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C42H48O18/c1-21-34(56-28(46)15-11-23-7-5-4-6-8-23)36(57-29(47)16-12-24-9-13-25(51-3)14-10-24)37(54-22(2)45)41(53-21)58-35-26-17-18-52-39(30(26)42(20-44)38(35)60-42)59-40-33(50)32(49)31(48)27(19-43)55-40/h4-18,21,26-27,30-41,43-44,48-50H,19-20H2,1-3H3/b15-11+,16-12+/t21-,26+,27+,30+,31+,32-,33+,34-,35-,36+,37+,38-,39-,40?,41?,42+/m0/s1
InChIKeyFXKHOFVDHKYWJM-ORVRTXMXSA-N
XLogP0.37
TPSA247.96 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.83
LogP ≤ 50.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5R)-5-acetyloxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (E)-3-phenylprop-2-enoate with MolForge

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Related Compounds

[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] 3-phenylprop-2-enoate
CID 163013637
[(2S,3R,4R,5S,6S)-4-acetyloxy-5-hydroxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-3-yl] 3-(4-methoxyphenyl)prop-2-enoate
CID 162949502
[(2R,3S,4S,5S,6S)-4-acetyloxy-5-hydroxy-6-[[(2S,4S,5S,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (E)-3-phenylprop-2-enoate
CID 10508744
[4-acetyloxy-5-hydroxy-2-[[2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-3-yl] 3-phenylprop-2-enoate
CID 74105560
[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 162875647
[4,5-dihydroxy-2-[[2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-3-yl] 3-phenylprop-2-enoate
CID 74155560
[2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3-(4-methoxyphenyl)prop-2-enoate
CID 74029757
[(2R,3S,4R,5S,6S)-3,5-diacetyloxy-2-[[(1S,2S,4S,5S,6R,10R)-10-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] (Z)-3-(4-methoxyphenyl)prop-2-enoate
CID 162835147
[(2S,3R,4S,5S,6S)-5-acetyloxy-3-hydroxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 163094061
[4-[6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-[[2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] 3-(4-methoxyphenyl)prop-2-enoate
CID 162953074
[(2S,3S,4S,5S,6R)-4-[(2S,3S,4R,5R,6S)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-[[(1S,2S,4S,5R,6R,10S)-2-(hydroxymethyl)-10-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 162953075
[3-acetyloxy-5-hydroxy-2-[[2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 162994255

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-acetyloxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(2S,3S,4R,5R)-5-acetyloxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (E)-3-phenylprop-2-enoate (CID 162817089) is [(2S,3S,4R,5R)-5-acetyloxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(2S,3S,4R,5R)-5-acetyloxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(2S,3S,4R,5R)-5-acetyloxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (E)-3-phenylprop-2-enoate is COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(=O)/C=C/c3ccccc3)[C@H](C)OC(O[C@H]3[C@@H]4C=CO[C@@H](OC5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)[C@@H]2OC(C)=O)cc1.
What is the InChIKey of [(2S,3S,4R,5R)-5-acetyloxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is FXKHOFVDHKYWJM-ORVRTXMXSA-N. The full InChI is InChI=1S/C42H48O18/c1-21-34(56-28(46)15-11-23-7-5-4-6-8-23)36(57-29(47)16-12-24-9-13-25(51-3)14-10-24)37(54-22(2)45)41(53-21)58-35-26-17-18-52-39(30(26)42(20-44)38(35)60-42)59-40-33(50)32(49)31(48)27(19-43)55-40/h4-18,21,26-27,30-41,43-44,48-50H,19-20H2,1-3H3/b15-11+,16-12+/t21-,26+,27+,30+,31+,32-,33+,34-,35-,36+,37+,38-,39-,40?,41?,42+/m0/s1.
What are the key properties of [(2S,3S,4R,5R)-5-acetyloxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (E)-3-phenylprop-2-enoate?
[(2S,3S,4R,5R)-5-acetyloxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 840.83 g/mol, XLogP of 0.37, 14 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-5-acetyloxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 162817089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).