[(2R,3S)-2,3-dibenzoyloxy-3-[(1S,3R,5R)-1-benzoyloxy-7-oxo-2,6-dioxabicyclo[3.2.1]octan-3-yl]propyl] benzoate

C37H30O11 — CID 102328803

IUPAC[(2R,3S)-2,3-dibenzoyloxy-3-[(1S,3R,5R)-1-benzoyloxy-7-oxo-2,6-dioxabicyclo[3.2.1]octan-3-yl]propyl] benzoate
SMILESO=C(OC[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@H]1C[C@@H]2C[C@@](OC(=O)c3ccccc3)(O1)C(=O)O2)c1ccccc1
InChIInChI=1S/C37H30O11/c38-32(24-13-5-1-6-14-24)43-23-30(45-33(39)25-15-7-2-8-16-25)31(46-34(40)26-17-9-3-10-18-26)29-21-28-22-37(47-29,36(42)44-28)48-35(41)27-19-11-4-12-20-27/h1-20,28-31H,21-23H2/t28-,29-,30-,31+,37+/m1/s1
InChIKeyBGLVTNZCBBPZIL-GFGRTHIRSA-N
MW650.64 g/mol
LogP4.95
Rot. Bonds11

About [(2R,3S)-2,3-dibenzoyloxy-3-[(1S,3R,5R)-1-benzoyloxy-7-oxo-2,6-dioxabicyclo[3.2.1]octan-3-yl]propyl] benzoate

[(2R,3S)-2,3-dibenzoyloxy-3-[(1S,3R,5R)-1-benzoyloxy-7-oxo-2,6-dioxabicyclo[3.2.1]octan-3-yl]propyl] benzoate (PubChem CID 102328803) has the molecular formula C37H30O11 and a molecular weight of 650.64 g/mol. Its IUPAC name is [(2R,3S)-2,3-dibenzoyloxy-3-[(1S,3R,5R)-1-benzoyloxy-7-oxo-2,6-dioxabicyclo[3.2.1]octan-3-yl]propyl] benzoate.

Molecular Properties

Compound Name[(2R,3S)-2,3-dibenzoyloxy-3-[(1S,3R,5R)-1-benzoyloxy-7-oxo-2,6-dioxabicyclo[3.2.1]octan-3-yl]propyl] benzoate
PubChem CID102328803
Molecular FormulaC37H30O11
Molecular Weight650.64 g/mol
Exact Mass650.18
IUPAC Name[(2R,3S)-2,3-dibenzoyloxy-3-[(1S,3R,5R)-1-benzoyloxy-7-oxo-2,6-dioxabicyclo[3.2.1]octan-3-yl]propyl] benzoate
SMILESO=C(OC[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@H]1C[C@@H]2C[C@@](OC(=O)c3ccccc3)(O1)C(=O)O2)c1ccccc1
InChIInChI=1S/C37H30O11/c38-32(24-13-5-1-6-14-24)43-23-30(45-33(39)25-15-7-2-8-16-25)31(46-34(40)26-17-9-3-10-18-26)29-21-28-22-37(47-29,36(42)44-28)48-35(41)27-19-11-4-12-20-27/h1-20,28-31H,21-23H2/t28-,29-,30-,31+,37+/m1/s1
InChIKeyBGLVTNZCBBPZIL-GFGRTHIRSA-N
XLogP4.95
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.64
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,4S,5R)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(1R,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate
CID 134973425
[(2S,3R)-2,3-dibenzoyloxy-5-hydroxypentyl] benzoate
CID 71606155
[(2R)-2-benzoyloxy-2-[(4R,5S)-5-[(1R)-1,2-dibenzoyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate
CID 99684130
[(2S,3R)-2,3,6-tribenzoyloxy-5-oxohexyl] benzoate
CID 139094575
[(2R,3S,4R,5S)-3,5,6-tribenzoyloxy-2,4-dihydroxyhexyl] benzoate
CID 162881363
[2-(4,4-difluoro-3-hydroxy-5-oxooxolan-2-yl)-2-hydroxyethyl] benzoate
CID 91479274
[2,2-bis(hydroxymethyl)cyclopropyl]methyl benzoate
CID 10823698
[(2R,3R)-4-benzoyloxy-2,3-bis(trimethylsilyloxy)butyl] benzoate
CID 67190343
[(2R,3R)-2,5-diacetyloxy-3-benzoyloxy-5-methoxypentyl] benzoate
CID 139024478
[(2R,3R,4R,5R,6E)-6-amino-2,3,4,5-tetrabenzoyloxy-6-hydroxyiminohexyl] benzoate
CID 10417492
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
[2,3,4,5-tetrabenzoyloxy-5-(3-benzoyl-1,3-thiazolidin-2-yl)pentyl] benzoate
CID 53463267

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2,3-dibenzoyloxy-3-[(1S,3R,5R)-1-benzoyloxy-7-oxo-2,6-dioxabicyclo[3.2.1]octan-3-yl]propyl] benzoate?
The IUPAC name of [(2R,3S)-2,3-dibenzoyloxy-3-[(1S,3R,5R)-1-benzoyloxy-7-oxo-2,6-dioxabicyclo[3.2.1]octan-3-yl]propyl] benzoate (CID 102328803) is [(2R,3S)-2,3-dibenzoyloxy-3-[(1S,3R,5R)-1-benzoyloxy-7-oxo-2,6-dioxabicyclo[3.2.1]octan-3-yl]propyl] benzoate.
What is the SMILES notation for [(2R,3S)-2,3-dibenzoyloxy-3-[(1S,3R,5R)-1-benzoyloxy-7-oxo-2,6-dioxabicyclo[3.2.1]octan-3-yl]propyl] benzoate?
The canonical SMILES for [(2R,3S)-2,3-dibenzoyloxy-3-[(1S,3R,5R)-1-benzoyloxy-7-oxo-2,6-dioxabicyclo[3.2.1]octan-3-yl]propyl] benzoate is O=C(OC[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@H]1C[C@@H]2C[C@@](OC(=O)c3ccccc3)(O1)C(=O)O2)c1ccccc1.
What is the InChIKey of [(2R,3S)-2,3-dibenzoyloxy-3-[(1S,3R,5R)-1-benzoyloxy-7-oxo-2,6-dioxabicyclo[3.2.1]octan-3-yl]propyl] benzoate?
The InChIKey is BGLVTNZCBBPZIL-GFGRTHIRSA-N. The full InChI is InChI=1S/C37H30O11/c38-32(24-13-5-1-6-14-24)43-23-30(45-33(39)25-15-7-2-8-16-25)31(46-34(40)26-17-9-3-10-18-26)29-21-28-22-37(47-29,36(42)44-28)48-35(41)27-19-11-4-12-20-27/h1-20,28-31H,21-23H2/t28-,29-,30-,31+,37+/m1/s1.
What are the key properties of [(2R,3S)-2,3-dibenzoyloxy-3-[(1S,3R,5R)-1-benzoyloxy-7-oxo-2,6-dioxabicyclo[3.2.1]octan-3-yl]propyl] benzoate?
[(2R,3S)-2,3-dibenzoyloxy-3-[(1S,3R,5R)-1-benzoyloxy-7-oxo-2,6-dioxabicyclo[3.2.1]octan-3-yl]propyl] benzoate has a molecular weight of 650.64 g/mol, XLogP of 4.95, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2,3-dibenzoyloxy-3-[(1S,3R,5R)-1-benzoyloxy-7-oxo-2,6-dioxabicyclo[3.2.1]octan-3-yl]propyl] benzoate is sourced from PubChem (CID 102328803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).