[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[3-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]imidazol-3-ium-1-yl]oxolan-2-yl]methyl benzoate

C55H45N2O14+ — CID 102532968

IUPAC[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[3-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]imidazol-3-ium-1-yl]oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](n2cc[n+]([C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)c2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C55H45N2O14/c58-50(36-19-7-1-8-20-36)64-33-42-44(68-52(60)38-23-11-3-12-24-38)46(70-54(62)40-27-15-5-16-28-40)48(66-42)56-31-32-57(35-56)49-47(71-55(63)41-29-17-6-18-30-41)45(69-53(61)39-25-13-4-14-26-39)43(67-49)34-65-51(59)37-21-9-2-10-22-37/h1-32,35,42-49H,33-34H2/q+1/t42-,43-,44-,45-,46-,47-,48-,49-/m1/s1
InChIKeyUQKLAJYQAHHXCA-ZHWLMTFVSA-N
MW957.97 g/mol
LogP7.19
Rot. Bonds16

About [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[3-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]imidazol-3-ium-1-yl]oxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[3-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]imidazol-3-ium-1-yl]oxolan-2-yl]methyl benzoate (PubChem CID 102532968) has the molecular formula C55H45N2O14+ and a molecular weight of 957.97 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[3-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]imidazol-3-ium-1-yl]oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[3-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]imidazol-3-ium-1-yl]oxolan-2-yl]methyl benzoate
PubChem CID102532968
Molecular FormulaC55H45N2O14+
Molecular Weight957.97 g/mol
Exact Mass957.29
IUPAC Name[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[3-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]imidazol-3-ium-1-yl]oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](n2cc[n+]([C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)c2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C55H45N2O14/c58-50(36-19-7-1-8-20-36)64-33-42-44(68-52(60)38-23-11-3-12-24-38)46(70-54(62)40-27-15-5-16-28-40)48(66-42)56-31-32-57(35-56)49-47(71-55(63)41-29-17-6-18-30-41)45(69-53(61)39-25-13-4-14-26-39)43(67-49)34-65-51(59)37-21-9-2-10-22-37/h1-32,35,42-49H,33-34H2/q+1/t42-,43-,44-,45-,46-,47-,48-,49-/m1/s1
InChIKeyUQKLAJYQAHHXCA-ZHWLMTFVSA-N
XLogP7.19
TPSA185.07 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.97
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[3-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]imidazol-3-ium-1-yl]oxolan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-hydroxy-2-oxo-1-pyridinyl)oxolan-2-yl]methyl benzoate
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CID 59837284
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 171042582
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423692
(3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid
CID 69165848
[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
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CID 124525731
[(2R,5R)-5-amino-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 135073207
[(2R,3R,4S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 54395944
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11376313
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[3-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]imidazol-3-ium-1-yl]oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[3-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]imidazol-3-ium-1-yl]oxolan-2-yl]methyl benzoate (CID 102532968) is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[3-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]imidazol-3-ium-1-yl]oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[3-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]imidazol-3-ium-1-yl]oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[3-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]imidazol-3-ium-1-yl]oxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](n2cc[n+]([C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)c2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[3-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]imidazol-3-ium-1-yl]oxolan-2-yl]methyl benzoate?
The InChIKey is UQKLAJYQAHHXCA-ZHWLMTFVSA-N. The full InChI is InChI=1S/C55H45N2O14/c58-50(36-19-7-1-8-20-36)64-33-42-44(68-52(60)38-23-11-3-12-24-38)46(70-54(62)40-27-15-5-16-28-40)48(66-42)56-31-32-57(35-56)49-47(71-55(63)41-29-17-6-18-30-41)45(69-53(61)39-25-13-4-14-26-39)43(67-49)34-65-51(59)37-21-9-2-10-22-37/h1-32,35,42-49H,33-34H2/q+1/t42-,43-,44-,45-,46-,47-,48-,49-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[3-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]imidazol-3-ium-1-yl]oxolan-2-yl]methyl benzoate?
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[3-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]imidazol-3-ium-1-yl]oxolan-2-yl]methyl benzoate has a molecular weight of 957.97 g/mol, XLogP of 7.19, 16 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[3-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]imidazol-3-ium-1-yl]oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 102532968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).