2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl 1-phenylimidazole-4-carboxylate

C26H30N2O12 — CID 102078215

IUPAC2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl 1-phenylimidazole-4-carboxylate
SMILESCC(=O)OC[C@H]1O[C@@H](OCCOC(=O)c2cn(-c3ccccc3)cn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C26H30N2O12/c1-15(29)36-13-21-22(37-16(2)30)23(38-17(3)31)24(39-18(4)32)26(40-21)35-11-10-34-25(33)20-12-28(14-27-20)19-8-6-5-7-9-19/h5-9,12,14,21-24,26H,10-11,13H2,1-4H3/t21-,22+,23+,24-,26-/m1/s1
InChIKeyGWJSXZXHVORALP-IUSCBXDMSA-N
MW562.53 g/mol
LogP1.13
Rot. Bonds11

About 2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl 1-phenylimidazole-4-carboxylate

2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl 1-phenylimidazole-4-carboxylate (PubChem CID 102078215) has the molecular formula C26H30N2O12 and a molecular weight of 562.53 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl 1-phenylimidazole-4-carboxylate.

Molecular Properties

Compound Name2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl 1-phenylimidazole-4-carboxylate
PubChem CID102078215
Molecular FormulaC26H30N2O12
Molecular Weight562.53 g/mol
Exact Mass562.18
IUPAC Name2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl 1-phenylimidazole-4-carboxylate
SMILESCC(=O)OC[C@H]1O[C@@H](OCCOC(=O)c2cn(-c3ccccc3)cn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C26H30N2O12/c1-15(29)36-13-21-22(37-16(2)30)23(38-17(3)31)24(39-18(4)32)26(40-21)35-11-10-34-25(33)20-12-28(14-27-20)19-8-6-5-7-9-19/h5-9,12,14,21-24,26H,10-11,13H2,1-4H3/t21-,22+,23+,24-,26-/m1/s1
InChIKeyGWJSXZXHVORALP-IUSCBXDMSA-N
XLogP1.13
TPSA167.78 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.53
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(1-phenylpyrazol-4-yl)methoxy]oxan-2-yl]methyl acetate
CID 78210278
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 12900809
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-trimethylsilyloxyethoxy)oxan-2-yl]methyl acetate
CID 102501459
[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
CID 70004988
3-[(2R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid
CID 146938953
[(2S,3R,4S,5R,6S)-6-acetyloxy-2-(acetyloxymethyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 167099181
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-phenylmethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 23246983
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[(2-hydroxyphenyl)methoxy]oxan-2-yl]methyl acetate
CID 14837935
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-bromoethoxy)oxan-2-yl]methyl acetate
CID 10718565
[3,4,5-triacetyloxy-6-(2-bromoethoxy)oxan-2-yl]methyl acetate
CID 15298074
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-phenylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate
CID 91571634

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl 1-phenylimidazole-4-carboxylate?
The IUPAC name of 2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl 1-phenylimidazole-4-carboxylate (CID 102078215) is 2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl 1-phenylimidazole-4-carboxylate.
What is the SMILES notation for 2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl 1-phenylimidazole-4-carboxylate?
The canonical SMILES for 2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl 1-phenylimidazole-4-carboxylate is CC(=O)OC[C@H]1O[C@@H](OCCOC(=O)c2cn(-c3ccccc3)cn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of 2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl 1-phenylimidazole-4-carboxylate?
The InChIKey is GWJSXZXHVORALP-IUSCBXDMSA-N. The full InChI is InChI=1S/C26H30N2O12/c1-15(29)36-13-21-22(37-16(2)30)23(38-17(3)31)24(39-18(4)32)26(40-21)35-11-10-34-25(33)20-12-28(14-27-20)19-8-6-5-7-9-19/h5-9,12,14,21-24,26H,10-11,13H2,1-4H3/t21-,22+,23+,24-,26-/m1/s1.
What are the key properties of 2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl 1-phenylimidazole-4-carboxylate?
2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl 1-phenylimidazole-4-carboxylate has a molecular weight of 562.53 g/mol, XLogP of 1.13, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl 1-phenylimidazole-4-carboxylate is sourced from PubChem (CID 102078215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).