[(E,2R)-2,6-dibenzoyloxy-5-oxohex-3-enyl] benzoate

C27H22O7 — CID 177453026

IUPAC[(E,2R)-2,6-dibenzoyloxy-5-oxohex-3-enyl] benzoate
SMILESO=C(/C=C/[C@H](COC(=O)c1ccccc1)OC(=O)c1ccccc1)COC(=O)c1ccccc1
InChIInChI=1S/C27H22O7/c28-23(18-32-25(29)20-10-4-1-5-11-20)16-17-24(34-27(31)22-14-8-3-9-15-22)19-33-26(30)21-12-6-2-7-13-21/h1-17,24H,18-19H2/b17-16+/t24-/m1/s1
InChIKeyPUERQGRNBFGIHY-GQRCBVMOSA-N
MW458.47 g/mol
LogP4.05
Rot. Bonds10

About [(E,2R)-2,6-dibenzoyloxy-5-oxohex-3-enyl] benzoate

[(E,2R)-2,6-dibenzoyloxy-5-oxohex-3-enyl] benzoate (PubChem CID 177453026) has the molecular formula C27H22O7 and a molecular weight of 458.47 g/mol. Its IUPAC name is [(E,2R)-2,6-dibenzoyloxy-5-oxohex-3-enyl] benzoate.

Molecular Properties

Compound Name[(E,2R)-2,6-dibenzoyloxy-5-oxohex-3-enyl] benzoate
PubChem CID177453026
Molecular FormulaC27H22O7
Molecular Weight458.47 g/mol
Exact Mass458.14
IUPAC Name[(E,2R)-2,6-dibenzoyloxy-5-oxohex-3-enyl] benzoate
SMILESO=C(/C=C/[C@H](COC(=O)c1ccccc1)OC(=O)c1ccccc1)COC(=O)c1ccccc1
InChIInChI=1S/C27H22O7/c28-23(18-32-25(29)20-10-4-1-5-11-20)16-17-24(34-27(31)22-14-8-3-9-15-22)19-33-26(30)21-12-6-2-7-13-21/h1-17,24H,18-19H2/b17-16+/t24-/m1/s1
InChIKeyPUERQGRNBFGIHY-GQRCBVMOSA-N
XLogP4.05
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2,4-dibenzoyloxyhex-5-enyl] benzoate
CID 139697958
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
[(2S)-2-benzoyloxy-3-methoxypropyl] benzoate
CID 14483657
[(2S,3R)-2,3,6-tribenzoyloxy-5-oxohexyl] benzoate
CID 139094575
(4-methyl-2-oxopent-3-enyl) benzoate
CID 102183557
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
[(2S,3R)-2,3-dibenzoyloxy-5-hydroxypentyl] benzoate
CID 71606155
(3-oxo-2-phenylpropyl) benzoate
CID 57075973
(3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol
CID 70529802
[(E)-2-hydroxypent-3-enyl] benzoate
CID 101488122
(2-benzoyloxy-3-phenylpropyl) benzoate
CID 44718260
5-hydroxypent-1-en-3-yl benzoate
CID 14375637

Frequently Asked Questions

What is the IUPAC name of [(E,2R)-2,6-dibenzoyloxy-5-oxohex-3-enyl] benzoate?
The IUPAC name of [(E,2R)-2,6-dibenzoyloxy-5-oxohex-3-enyl] benzoate (CID 177453026) is [(E,2R)-2,6-dibenzoyloxy-5-oxohex-3-enyl] benzoate.
What is the SMILES notation for [(E,2R)-2,6-dibenzoyloxy-5-oxohex-3-enyl] benzoate?
The canonical SMILES for [(E,2R)-2,6-dibenzoyloxy-5-oxohex-3-enyl] benzoate is O=C(/C=C/[C@H](COC(=O)c1ccccc1)OC(=O)c1ccccc1)COC(=O)c1ccccc1.
What is the InChIKey of [(E,2R)-2,6-dibenzoyloxy-5-oxohex-3-enyl] benzoate?
The InChIKey is PUERQGRNBFGIHY-GQRCBVMOSA-N. The full InChI is InChI=1S/C27H22O7/c28-23(18-32-25(29)20-10-4-1-5-11-20)16-17-24(34-27(31)22-14-8-3-9-15-22)19-33-26(30)21-12-6-2-7-13-21/h1-17,24H,18-19H2/b17-16+/t24-/m1/s1.
What are the key properties of [(E,2R)-2,6-dibenzoyloxy-5-oxohex-3-enyl] benzoate?
[(E,2R)-2,6-dibenzoyloxy-5-oxohex-3-enyl] benzoate has a molecular weight of 458.47 g/mol, XLogP of 4.05, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R)-2,6-dibenzoyloxy-5-oxohex-3-enyl] benzoate is sourced from PubChem (CID 177453026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).