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

C47H56O25 — CID 10396255

IUPAC[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(acetyloxymethyl)-10-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (E)-3-(3-acetyloxy-4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5OC(C)=O)[C@@H]4[C@@]4(COC(C)=O)O[C@@H]34)O[C@H]2C)cc1OC(C)=O
InChIInChI=1S/C47H56O25/c1-20-36(69-34(56)14-12-29-11-13-31(57-10)32(17-29)62-23(4)50)39(64-25(6)52)41(66-27(8)54)45(61-20)70-37-30-15-16-58-44(35(30)47(43(37)72-47)19-60-22(3)49)71-46-42(67-28(9)55)40(65-26(7)53)38(63-24(5)51)33(68-46)18-59-21(2)48/h11-17,20,30,33,35-46H,18-19H2,1-10H3/b14-12+/t20-,30+,33+,35+,36-,37-,38+,39+,40-,41+,42+,43-,44-,45-,46-,47+/m0/s1
InChIKeyUMYZBGVPOWRJOU-VCSHERPXSA-N
MW1020.94 g/mol
LogP1.46
Rot. Bonds18

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

[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(acetyloxymethyl)-10-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (E)-3-(3-acetyloxy-4-methoxyphenyl)prop-2-enoate (PubChem CID 10396255) has the molecular formula C47H56O25 and a molecular weight of 1020.94 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(acetyloxymethyl)-10-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (E)-3-(3-acetyloxy-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(acetyloxymethyl)-10-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (E)-3-(3-acetyloxy-4-methoxyphenyl)prop-2-enoate
PubChem CID10396255
Molecular FormulaC47H56O25
Molecular Weight1020.94 g/mol
Exact Mass1020.31
IUPAC Name[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(acetyloxymethyl)-10-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (E)-3-(3-acetyloxy-4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5OC(C)=O)[C@@H]4[C@@]4(COC(C)=O)O[C@@H]34)O[C@H]2C)cc1OC(C)=O
InChIInChI=1S/C47H56O25/c1-20-36(69-34(56)14-12-29-11-13-31(57-10)32(17-29)62-23(4)50)39(64-25(6)52)41(66-27(8)54)45(61-20)70-37-30-15-16-58-44(35(30)47(43(37)72-47)19-60-22(3)49)71-46-42(67-28(9)55)40(65-26(7)53)38(63-24(5)51)33(68-46)18-59-21(2)48/h11-17,20,30,33,35-46H,18-19H2,1-10H3/b14-12+/t20-,30+,33+,35+,36-,37-,38+,39+,40-,41+,42+,43-,44-,45-,46-,47+/m0/s1
InChIKeyUMYZBGVPOWRJOU-VCSHERPXSA-N
XLogP1.46
TPSA304.61 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001020.94
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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

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Related Compounds

[(1S,2S,4S,5S,6R,10S)-10-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 23243275
[(2S,3S,4R,5R,6R)-6-[[(1S,4aR,5S,7aS)-7-(acetyloxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl]oxy]-4,5-diacetyloxy-2-methyloxan-3-yl] (E)-3-(3-acetyloxy-4-methoxyphenyl)prop-2-enoate
CID 10418513
[3,4,5-triacetyloxy-6-[[2-(acetyloxymethyl)-10-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]oxan-2-yl]methyl acetate
CID 162941650
[(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
[5-acetyloxy-2-(acetyloxymethyl)-6-[2-(3,4-dimethoxyphenyl)ethoxy]-4-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 73092836
[(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[2-(3,4-dimethoxyphenyl)ethoxy]-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 171319750
[(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
[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
[(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
[(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
[(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
[4,5-dihydroxy-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-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 163039450

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(acetyloxymethyl)-10-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (E)-3-(3-acetyloxy-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(acetyloxymethyl)-10-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (E)-3-(3-acetyloxy-4-methoxyphenyl)prop-2-enoate (CID 10396255) is [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(acetyloxymethyl)-10-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (E)-3-(3-acetyloxy-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(acetyloxymethyl)-10-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (E)-3-(3-acetyloxy-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(acetyloxymethyl)-10-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (E)-3-(3-acetyloxy-4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5OC(C)=O)[C@@H]4[C@@]4(COC(C)=O)O[C@@H]34)O[C@H]2C)cc1OC(C)=O.
What is the InChIKey of [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(acetyloxymethyl)-10-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (E)-3-(3-acetyloxy-4-methoxyphenyl)prop-2-enoate?
The InChIKey is UMYZBGVPOWRJOU-VCSHERPXSA-N. The full InChI is InChI=1S/C47H56O25/c1-20-36(69-34(56)14-12-29-11-13-31(57-10)32(17-29)62-23(4)50)39(64-25(6)52)41(66-27(8)54)45(61-20)70-37-30-15-16-58-44(35(30)47(43(37)72-47)19-60-22(3)49)71-46-42(67-28(9)55)40(65-26(7)53)38(63-24(5)51)33(68-46)18-59-21(2)48/h11-17,20,30,33,35-46H,18-19H2,1-10H3/b14-12+/t20-,30+,33+,35+,36-,37-,38+,39+,40-,41+,42+,43-,44-,45-,46-,47+/m0/s1.
What are the key properties of [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(acetyloxymethyl)-10-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (E)-3-(3-acetyloxy-4-methoxyphenyl)prop-2-enoate?
[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(acetyloxymethyl)-10-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (E)-3-(3-acetyloxy-4-methoxyphenyl)prop-2-enoate has a molecular weight of 1020.94 g/mol, XLogP of 1.46, 18 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(acetyloxymethyl)-10-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (E)-3-(3-acetyloxy-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 10396255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).