[(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

C47H56O24 — CID 10418513

IUPAC[(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
SMILESCOc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@@H]3C=C(COC(C)=O)[C@H]4[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)OC=C[C@H]43)O[C@H]2C)cc1OC(C)=O
InChIInChI=1S/C47H56O24/c1-21-39(70-37(56)14-12-30-11-13-33(57-10)35(17-30)62-24(4)50)41(64-26(6)52)43(66-28(8)54)46(61-21)68-34-18-31(19-59-22(2)48)38-32(34)15-16-58-45(38)71-47-44(67-29(9)55)42(65-27(7)53)40(63-25(5)51)36(69-47)20-60-23(3)49/h11-18,21,32,34,36,38-47H,19-20H2,1-10H3/b14-12+/t21-,32-,34+,36+,38+,39-,40+,41+,42-,43+,44+,45-,46-,47-/m0/s1
InChIKeyLMLWUQBAFCAHLF-BSDFTUKRSA-N
MW1004.94 g/mol
LogP2.24
Rot. Bonds18

About [(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

[(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 (PubChem CID 10418513) has the molecular formula C47H56O24 and a molecular weight of 1004.94 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10418513
Molecular FormulaC47H56O24
Molecular Weight1004.94 g/mol
Exact Mass1004.32
IUPAC Name[(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
SMILESCOc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@@H]3C=C(COC(C)=O)[C@H]4[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)OC=C[C@H]43)O[C@H]2C)cc1OC(C)=O
InChIInChI=1S/C47H56O24/c1-21-39(70-37(56)14-12-30-11-13-33(57-10)35(17-30)62-24(4)50)41(64-26(6)52)43(66-28(8)54)46(61-21)68-34-18-31(19-59-22(2)48)38-32(34)15-16-58-45(38)71-47-44(67-29(9)55)42(65-27(7)53)40(63-25(5)51)36(69-47)20-60-23(3)49/h11-18,21,32,34,36,38-47H,19-20H2,1-10H3/b14-12+/t21-,32-,34+,36+,38+,39-,40+,41+,42-,43+,44+,45-,46-,47-/m0/s1
InChIKeyLMLWUQBAFCAHLF-BSDFTUKRSA-N
XLogP2.24
TPSA292.08 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001004.94
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[3,4,5-triacetyloxy-6-[[5-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]oxan-2-yl]methyl acetate
CID 3699157
[(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
[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,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-acetyloxyphenoxy)oxan-3-yl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 10032553
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-3,5-dioxohepta-1,6-dienyl]phenoxy]oxan-2-yl]methyl acetate
CID 11274701
[(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
[(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[2-[3,4-bis(phenylmethoxy)phenyl]ethoxy]-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-[3,4-bis(phenylmethoxy)phenyl]prop-2-enoate
CID 10820173
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(3,4-dimethoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate
CID 102405972
[(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
[(3S)-3-[(2S,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(3R,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-[(2S,3S,5R)-3,5-diacetyloxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 89375007
[3,4,6-triacetyloxy-5-[(4-acetyloxy-3-methoxyphenyl)methylideneamino]oxan-2-yl]methyl acetate
CID 56690549

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 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]3C=C(COC(C)=O)[C@H]4[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)OC=C[C@H]43)O[C@H]2C)cc1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is LMLWUQBAFCAHLF-BSDFTUKRSA-N. The full InChI is InChI=1S/C47H56O24/c1-21-39(70-37(56)14-12-30-11-13-33(57-10)35(17-30)62-24(4)50)41(64-26(6)52)43(66-28(8)54)46(61-21)68-34-18-31(19-59-22(2)48)38-32(34)15-16-58-45(38)71-47-44(67-29(9)55)42(65-27(7)53)40(63-25(5)51)36(69-47)20-60-23(3)49/h11-18,21,32,34,36,38-47H,19-20H2,1-10H3/b14-12+/t21-,32-,34+,36+,38+,39-,40+,41+,42-,43+,44+,45-,46-,47-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1004.94 g/mol, XLogP of 2.24, 18 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10418513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).