[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(4-methoxy-4-oxobutoxy)oxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate

C59H54O19 — CID 101372159

IUPAC[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(4-methoxy-4-oxobutoxy)oxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate
SMILESCOC(=O)CCCO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](O)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C59H54O19/c1-68-45(60)33-20-34-69-58-51(77-57(67)42-31-18-7-19-32-42)49(75-55(65)40-27-14-5-15-28-40)47(44(73-58)36-71-53(63)38-23-10-3-11-24-38)78-59-50(76-56(66)41-29-16-6-17-30-41)48(74-54(64)39-25-12-4-13-26-39)46(61)43(72-59)35-70-52(62)37-21-8-2-9-22-37/h2-19,21-32,43-44,46-51,58-59,61H,20,33-36H2,1H3/t43-,44-,46+,47-,48+,49+,50-,51-,58-,59+/m1/s1
InChIKeyJGZXPWJXVKCEET-OKCIOTRHSA-N
MW1067.06 g/mol
LogP6.77
Rot. Bonds21

About [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(4-methoxy-4-oxobutoxy)oxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate

[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(4-methoxy-4-oxobutoxy)oxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate (PubChem CID 101372159) has the molecular formula C59H54O19 and a molecular weight of 1067.06 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(4-methoxy-4-oxobutoxy)oxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(4-methoxy-4-oxobutoxy)oxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate
PubChem CID101372159
Molecular FormulaC59H54O19
Molecular Weight1067.06 g/mol
Exact Mass1066.33
IUPAC Name[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(4-methoxy-4-oxobutoxy)oxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate
SMILESCOC(=O)CCCO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](O)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C59H54O19/c1-68-45(60)33-20-34-69-58-51(77-57(67)42-31-18-7-19-32-42)49(75-55(65)40-27-14-5-15-28-40)47(44(73-58)36-71-53(63)38-23-10-3-11-24-38)78-59-50(76-56(66)41-29-16-6-17-30-41)48(74-54(64)39-25-12-4-13-26-39)46(61)43(72-59)35-70-52(62)37-21-8-2-9-22-37/h2-19,21-32,43-44,46-51,58-59,61H,20,33-36H2,1H3/t43-,44-,46+,47-,48+,49+,50-,51-,58-,59+/m1/s1
InChIKeyJGZXPWJXVKCEET-OKCIOTRHSA-N
XLogP6.77
TPSA241.25 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001067.06
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(4-methoxy-4-oxobutoxy)oxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(9-methoxy-9-oxononoxy)oxan-3-yl]oxy-4-hydroxyoxan-2-yl]methyl benzoate
CID 11286214
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate
CID 101078535
[(3R,4S,6R)-4,5-dibenzoyloxy-6-butoxy-3-[(2S,4S,5S)-3,4-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 89404794
[(3S,4S,6R)-5-benzoyloxy-6-(4-methoxy-4-oxobutoxy)-3,4-dimethyloxan-2-yl]methyl benzoate
CID 174135255
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 11113900
[(2R,3S,4S,5R)-4,5-dibenzoyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 67119982
[(3R,4S,6S)-5-benzoyloxy-6-[(2R,3R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl benzoate
CID 59921539
[5-acetamido-3,4-dibenzoyloxy-6-(5-methoxy-5-oxopentoxy)oxan-2-yl]methyl benzoate
CID 90058917
9-[3-acetyloxy-6-[[3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-methyloxan-2-yl]oxymethyl]-5-hydroxy-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoic acid
CID 90392181
[(2R,3R,4S,5R,6S)-4,5,6-tribenzoyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 87439957
[(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate
CID 141003248
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3,6-dihydroxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 126708393

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(4-methoxy-4-oxobutoxy)oxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(4-methoxy-4-oxobutoxy)oxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate (CID 101372159) is [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(4-methoxy-4-oxobutoxy)oxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(4-methoxy-4-oxobutoxy)oxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(4-methoxy-4-oxobutoxy)oxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate is COC(=O)CCCO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](O)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(4-methoxy-4-oxobutoxy)oxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate?
The InChIKey is JGZXPWJXVKCEET-OKCIOTRHSA-N. The full InChI is InChI=1S/C59H54O19/c1-68-45(60)33-20-34-69-58-51(77-57(67)42-31-18-7-19-32-42)49(75-55(65)40-27-14-5-15-28-40)47(44(73-58)36-71-53(63)38-23-10-3-11-24-38)78-59-50(76-56(66)41-29-16-6-17-30-41)48(74-54(64)39-25-12-4-13-26-39)46(61)43(72-59)35-70-52(62)37-21-8-2-9-22-37/h2-19,21-32,43-44,46-51,58-59,61H,20,33-36H2,1H3/t43-,44-,46+,47-,48+,49+,50-,51-,58-,59+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(4-methoxy-4-oxobutoxy)oxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate?
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(4-methoxy-4-oxobutoxy)oxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate has a molecular weight of 1067.06 g/mol, XLogP of 6.77, 21 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(4-methoxy-4-oxobutoxy)oxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 101372159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).