[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[[(1S,4R,5S,8S)-8-[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]oxy]oxolan-2-yl]methyl benzoate

C58H50O18 — CID 11973378

IUPAC[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[[(1S,4R,5S,8S)-8-[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]oxy]oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@H](O[C@@H]2[C@H]3OC[C@@H]2OC[C@H]3O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C58H50O18/c59-51(35-19-7-1-8-20-35)67-33-43-47(72-53(61)37-23-11-3-12-24-37)49(74-55(63)39-27-15-5-16-28-39)57(70-43)69-42-32-65-41-31-66-45(42)46(41)76-58-50(75-56(64)40-29-17-6-18-30-40)48(73-54(62)38-25-13-4-14-26-38)44(71-58)34-68-52(60)36-21-9-2-10-22-36/h1-30,41-50,57-58H,31-34H2/t41-,42+,43+,44+,45-,46-,47+,48+,49-,50-,57-,58+/m0/s1
InChIKeyNNAUVCSAWVFBBZ-OZFKKLMQSA-N
MW1035.02 g/mol
LogP6.62
Rot. Bonds18

About [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[[(1S,4R,5S,8S)-8-[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]oxy]oxolan-2-yl]methyl benzoate

[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[[(1S,4R,5S,8S)-8-[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]oxy]oxolan-2-yl]methyl benzoate (PubChem CID 11973378) has the molecular formula C58H50O18 and a molecular weight of 1035.02 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[[(1S,4R,5S,8S)-8-[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]oxy]oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[[(1S,4R,5S,8S)-8-[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]oxy]oxolan-2-yl]methyl benzoate
PubChem CID11973378
Molecular FormulaC58H50O18
Molecular Weight1035.02 g/mol
Exact Mass1034.30
IUPAC Name[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[[(1S,4R,5S,8S)-8-[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]oxy]oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@H](O[C@@H]2[C@H]3OC[C@@H]2OC[C@H]3O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C58H50O18/c59-51(35-19-7-1-8-20-35)67-33-43-47(72-53(61)37-23-11-3-12-24-37)49(74-55(63)39-27-15-5-16-28-39)57(70-43)69-42-32-65-41-31-66-45(42)46(41)76-58-50(75-56(64)40-29-17-6-18-30-40)48(73-54(62)38-25-13-4-14-26-38)44(71-58)34-68-52(60)36-21-9-2-10-22-36/h1-30,41-50,57-58H,31-34H2/t41-,42+,43+,44+,45-,46-,47+,48+,49-,50-,57-,58+/m0/s1
InChIKeyNNAUVCSAWVFBBZ-OZFKKLMQSA-N
XLogP6.62
TPSA213.18 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.02
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[[(1S,4R,5S,8S)-8-[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]oxy]oxolan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[[(1R,4R,5R,8S)-8-hydroxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]oxy]oxolan-2-yl]methyl benzoate
CID 11028330
[3,5-dibenzoyloxy-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 90978260
[(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
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(2R,3R,4R,5R)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 163335544
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 124523751
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(1R,2R)-2-hydroxycyclohexyl]oxyoxan-2-yl]methyl benzoate
CID 101058551
[(2S,3S,4R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 44629946
[(2R,4S,5S)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 2783912
[(2R,3R,4R,5S)-5-acetyloxy-3,4-dibenzoyloxy(513C)oxolan-2-yl]methyl benzoate
CID 165412453
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(3R,4S,5R,6R)-5-benzoyloxy-4,6-bis(2-trimethylsilylethoxy)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 87776568

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[[(1S,4R,5S,8S)-8-[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]oxy]oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[[(1S,4R,5S,8S)-8-[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]oxy]oxolan-2-yl]methyl benzoate (CID 11973378) is [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[[(1S,4R,5S,8S)-8-[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]oxy]oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[[(1S,4R,5S,8S)-8-[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]oxy]oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[[(1S,4R,5S,8S)-8-[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]oxy]oxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@H](O[C@@H]2[C@H]3OC[C@@H]2OC[C@H]3O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[[(1S,4R,5S,8S)-8-[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]oxy]oxolan-2-yl]methyl benzoate?
The InChIKey is NNAUVCSAWVFBBZ-OZFKKLMQSA-N. The full InChI is InChI=1S/C58H50O18/c59-51(35-19-7-1-8-20-35)67-33-43-47(72-53(61)37-23-11-3-12-24-37)49(74-55(63)39-27-15-5-16-28-39)57(70-43)69-42-32-65-41-31-66-45(42)46(41)76-58-50(75-56(64)40-29-17-6-18-30-40)48(73-54(62)38-25-13-4-14-26-38)44(71-58)34-68-52(60)36-21-9-2-10-22-36/h1-30,41-50,57-58H,31-34H2/t41-,42+,43+,44+,45-,46-,47+,48+,49-,50-,57-,58+/m0/s1.
What are the key properties of [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[[(1S,4R,5S,8S)-8-[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]oxy]oxolan-2-yl]methyl benzoate?
[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[[(1S,4R,5S,8S)-8-[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]oxy]oxolan-2-yl]methyl benzoate has a molecular weight of 1035.02 g/mol, XLogP of 6.62, 18 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[[(1S,4R,5S,8S)-8-[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]oxy]oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 11973378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).