bis[[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl] (E)-but-2-enedioate

C26H32O18 — CID 169130800

IUPACbis[[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl] (E)-but-2-enedioate
SMILESCC(=O)O[C@@H]1O[C@H](COC(=O)/C=C/C(=O)OC[C@H]2O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C26H32O18/c1-11(27)37-21-17(43-25(41-15(5)31)23(21)39-13(3)29)9-35-19(33)7-8-20(34)36-10-18-22(38-12(2)28)24(40-14(4)30)26(44-18)42-16(6)32/h7-8,17-18,21-26H,9-10H2,1-6H3/b8-7+/t17-,18-,21-,22-,23-,24-,25-,26-/m1/s1
InChIKeyGONIYQZHMJAERI-LMMLSGCASA-N
MW632.52 g/mol
LogP-1.07
Rot. Bonds12

About bis[[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl] (E)-but-2-enedioate

bis[[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl] (E)-but-2-enedioate (PubChem CID 169130800) has the molecular formula C26H32O18 and a molecular weight of 632.52 g/mol. Its IUPAC name is bis[[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl] (E)-but-2-enedioate
PubChem CID169130800
Molecular FormulaC26H32O18
Molecular Weight632.52 g/mol
Exact Mass632.16
IUPAC Namebis[[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl] (E)-but-2-enedioate
SMILESCC(=O)O[C@@H]1O[C@H](COC(=O)/C=C/C(=O)OC[C@H]2O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C26H32O18/c1-11(27)37-21-17(43-25(41-15(5)31)23(21)39-13(3)29)9-35-19(33)7-8-20(34)36-10-18-22(38-12(2)28)24(40-14(4)30)26(44-18)42-16(6)32/h7-8,17-18,21-26H,9-10H2,1-6H3/b8-7+/t17-,18-,21-,22-,23-,24-,25-,26-/m1/s1
InChIKeyGONIYQZHMJAERI-LMMLSGCASA-N
XLogP-1.07
TPSA228.86 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.52
LogP ≤ 5-1.07
H-Bond Donors ≤ 50
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'}

Analyze bis[[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl] (E)-but-2-enedioate with MolForge

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Related Compounds

[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702
bis[[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl] butanedioate
CID 177120183
bis[[(2R,3R,4S,5R,6S)-3,4,5,6-tetra(propanoyloxy)oxan-2-yl]methyl] (E)-but-2-enedioate
CID 146628841
[(2S,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 126963554
[(2R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 21039540
[4,5-diacetyloxy-3-[3,4-diacetyloxy-6-(acetyloxymethyl)-5-[3,4-diacetyloxy-6-(acetyloxymethyl)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 4202042

Frequently Asked Questions

What is the IUPAC name of bis[[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl] (E)-but-2-enedioate?
The IUPAC name of bis[[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl] (E)-but-2-enedioate (CID 169130800) is bis[[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl] (E)-but-2-enedioate?
The canonical SMILES for bis[[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl] (E)-but-2-enedioate is CC(=O)O[C@@H]1O[C@H](COC(=O)/C=C/C(=O)OC[C@H]2O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of bis[[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl] (E)-but-2-enedioate?
The InChIKey is GONIYQZHMJAERI-LMMLSGCASA-N. The full InChI is InChI=1S/C26H32O18/c1-11(27)37-21-17(43-25(41-15(5)31)23(21)39-13(3)29)9-35-19(33)7-8-20(34)36-10-18-22(38-12(2)28)24(40-14(4)30)26(44-18)42-16(6)32/h7-8,17-18,21-26H,9-10H2,1-6H3/b8-7+/t17-,18-,21-,22-,23-,24-,25-,26-/m1/s1.
What are the key properties of bis[[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl] (E)-but-2-enedioate?
bis[[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl] (E)-but-2-enedioate has a molecular weight of 632.52 g/mol, XLogP of -1.07, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl] (E)-but-2-enedioate is sourced from PubChem (CID 169130800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).