[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-benzyl-2H-imidazol-3-ium-2-id-1-yl)oxan-2-yl]methyl acetate

C24H28N2O9 — CID 139156671

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-benzyl-2H-imidazol-3-ium-2-id-1-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2[c-][n+](Cc3ccccc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H28N2O9/c1-15(27)31-13-20-21(32-16(2)28)22(33-17(3)29)23(34-18(4)30)24(35-20)26-11-10-25(14-26)12-19-8-6-5-7-9-19/h5-11,20-24H,12-13H2,1-4H3/t20-,21-,22+,23-,24-/m1/s1
InChIKeyKTVOCKWDSYHSSG-GNADVCDUSA-N
MW488.49 g/mol
LogP0.88
Rot. Bonds8

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-benzyl-2H-imidazol-3-ium-2-id-1-yl)oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-benzyl-2H-imidazol-3-ium-2-id-1-yl)oxan-2-yl]methyl acetate (PubChem CID 139156671) has the molecular formula C24H28N2O9 and a molecular weight of 488.49 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-benzyl-2H-imidazol-3-ium-2-id-1-yl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-benzyl-2H-imidazol-3-ium-2-id-1-yl)oxan-2-yl]methyl acetate
PubChem CID139156671
Molecular FormulaC24H28N2O9
Molecular Weight488.49 g/mol
Exact Mass488.18
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-benzyl-2H-imidazol-3-ium-2-id-1-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2[c-][n+](Cc3ccccc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H28N2O9/c1-15(27)31-13-20-21(32-16(2)28)22(33-17(3)29)23(34-18(4)30)24(35-20)26-11-10-25(14-26)12-19-8-6-5-7-9-19/h5-11,20-24H,12-13H2,1-4H3/t20-,21-,22+,23-,24-/m1/s1
InChIKeyKTVOCKWDSYHSSG-GNADVCDUSA-N
XLogP0.88
TPSA123.24 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-benzyl-2H-imidazol-3-ium-2-id-1-yl)oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(1,5-dioxo-2-benzazepin-2-yl)oxan-2-yl]methyl acetate
CID 25193345
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
[3,4,5-triacetyloxy-6-(3,4-dihydro-2H-quinolin-1-yl)oxan-2-yl]methyl acetate
CID 595511
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(benzylsulfonylmethyl)oxolan-2-yl]methyl acetate
CID 101378190
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(benzylsulfonylmethyl)oxolan-2-yl]methyl acetate
CID 101378192
[(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,6S)-4,5-diacetyloxy-6-[(2R,3R,5S,6S)-2,3,5,6-tetraacetyloxy-4-phenylmethoxycyclohexyl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102152290
1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carboxylic acid
CID 11283251
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(1R,2S,3S,4R,5R,6S)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxyoxan-2-yl]methyl acetate
CID 25268305
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-benzyl-3-tert-butylpyrazol-1-yl)oxan-2-yl]methyl acetate
CID 141224179
[(2S,3R,4S,5S,6R)-3,4,6-triacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 118869888
[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-3-phenylmethoxy-6-[(2R,3S,4S,5R,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 118869927

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-benzyl-2H-imidazol-3-ium-2-id-1-yl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-benzyl-2H-imidazol-3-ium-2-id-1-yl)oxan-2-yl]methyl acetate (CID 139156671) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-benzyl-2H-imidazol-3-ium-2-id-1-yl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-benzyl-2H-imidazol-3-ium-2-id-1-yl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-benzyl-2H-imidazol-3-ium-2-id-1-yl)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2[c-][n+](Cc3ccccc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-benzyl-2H-imidazol-3-ium-2-id-1-yl)oxan-2-yl]methyl acetate?
The InChIKey is KTVOCKWDSYHSSG-GNADVCDUSA-N. The full InChI is InChI=1S/C24H28N2O9/c1-15(27)31-13-20-21(32-16(2)28)22(33-17(3)29)23(34-18(4)30)24(35-20)26-11-10-25(14-26)12-19-8-6-5-7-9-19/h5-11,20-24H,12-13H2,1-4H3/t20-,21-,22+,23-,24-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-benzyl-2H-imidazol-3-ium-2-id-1-yl)oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-benzyl-2H-imidazol-3-ium-2-id-1-yl)oxan-2-yl]methyl acetate has a molecular weight of 488.49 g/mol, XLogP of 0.88, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-benzyl-2H-imidazol-3-ium-2-id-1-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 139156671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).