[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] benzoate

C66H59N2O17+ — CID 102429205

IUPAC[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] benzoate
SMILESC[n+]1ccn(Cc2ccc(CO[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](OC(=O)c5ccccc5)[C@H](OC(=O)c5ccccc5)[C@H]4OC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C66H59N2O17/c1-67-36-37-68(42-67)38-43-32-34-44(35-33-43)40-76-65-58(85-64(75)50-30-18-7-19-31-50)56(83-62(73)48-26-14-5-15-27-48)54(81-60(71)46-22-10-3-11-23-46)52(79-65)41-77-66-57(84-63(74)49-28-16-6-17-29-49)55(82-61(72)47-24-12-4-13-25-47)53(51(39-69)78-66)80-59(70)45-20-8-2-9-21-45/h2-37,42,51-58,65-66,69H,38-41H2,1H3/q+1/t51-,52-,53-,54-,55+,56+,57-,58-,65-,66+/m1/s1
InChIKeyOMYLXXHZRXXLDM-DYLVHWFESA-N
MW1152.19 g/mol
LogP7.69
Rot. Bonds21

About [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] benzoate

[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] benzoate (PubChem CID 102429205) has the molecular formula C66H59N2O17+ and a molecular weight of 1152.19 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] benzoate
PubChem CID102429205
Molecular FormulaC66H59N2O17+
Molecular Weight1152.19 g/mol
Exact Mass1151.38
IUPAC Name[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] benzoate
SMILESC[n+]1ccn(Cc2ccc(CO[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](OC(=O)c5ccccc5)[C@H](OC(=O)c5ccccc5)[C@H]4OC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C66H59N2O17/c1-67-36-37-68(42-67)38-43-32-34-44(35-33-43)40-76-65-58(85-64(75)50-30-18-7-19-31-50)56(83-62(73)48-26-14-5-15-27-48)54(81-60(71)46-22-10-3-11-23-46)52(79-65)41-77-66-57(84-63(74)49-28-16-6-17-29-49)55(82-61(72)47-24-12-4-13-25-47)53(51(39-69)78-66)80-59(70)45-20-8-2-9-21-45/h2-37,42,51-58,65-66,69H,38-41H2,1H3/q+1/t51-,52-,53-,54-,55+,56+,57-,58-,65-,66+/m1/s1
InChIKeyOMYLXXHZRXXLDM-DYLVHWFESA-N
XLogP7.69
TPSA223.76 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001152.19
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] benzoate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methoxy]oxan-3-yl] benzoate
CID 126708366
[4,6-dibenzoyloxy-2-(hydroxymethyl)-5-phenylmethoxyoxan-3-yl] benzoate
CID 5063703
[(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 11977109
[(3R,4S,5S)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 25265643
[(2R,3S,4R,5R,6R)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-6-[(4-methoxyphenyl)methoxy]oxan-3-yl] benzoate
CID 102573418
[(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-6-methoxy-2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 101090470
[(3R,4S,6R)-5-benzoyloxy-2-(hydroxymethyl)-3,6-dimethoxyoxan-4-yl] benzoate
CID 122425622
[(2R,3R,4S,5S)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 67432816
[(2R,3S,4S,5R,6S)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 140969233
[(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 10841228
[(3R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 135033257
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 101204775

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] benzoate (CID 102429205) is [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] benzoate is C[n+]1ccn(Cc2ccc(CO[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](OC(=O)c5ccccc5)[C@H](OC(=O)c5ccccc5)[C@H]4OC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)cc2)c1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] benzoate?
The InChIKey is OMYLXXHZRXXLDM-DYLVHWFESA-N. The full InChI is InChI=1S/C66H59N2O17/c1-67-36-37-68(42-67)38-43-32-34-44(35-33-43)40-76-65-58(85-64(75)50-30-18-7-19-31-50)56(83-62(73)48-26-14-5-15-27-48)54(81-60(71)46-22-10-3-11-23-46)52(79-65)41-77-66-57(84-63(74)49-28-16-6-17-29-49)55(82-61(72)47-24-12-4-13-25-47)53(51(39-69)78-66)80-59(70)45-20-8-2-9-21-45/h2-37,42,51-58,65-66,69H,38-41H2,1H3/q+1/t51-,52-,53-,54-,55+,56+,57-,58-,65-,66+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] benzoate?
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] benzoate has a molecular weight of 1152.19 g/mol, XLogP of 7.69, 21 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] benzoate is sourced from PubChem (CID 102429205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).