[(2R)-2,4-dibenzoyloxyhex-5-enyl] benzoate

C27H24O6 — CID 139697958

IUPAC[(2R)-2,4-dibenzoyloxyhex-5-enyl] benzoate
SMILESC=CC(C[C@H](COC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C27H24O6/c1-2-23(32-26(29)21-14-8-4-9-15-21)18-24(33-27(30)22-16-10-5-11-17-22)19-31-25(28)20-12-6-3-7-13-20/h2-17,23-24H,1,18-19H2/t23?,24-/m1/s1
InChIKeyUDSQZBYVZDRLPJ-XMMISQBUSA-N
MW444.48 g/mol
LogP4.87
Rot. Bonds10

About [(2R)-2,4-dibenzoyloxyhex-5-enyl] benzoate

[(2R)-2,4-dibenzoyloxyhex-5-enyl] benzoate (PubChem CID 139697958) has the molecular formula C27H24O6 and a molecular weight of 444.48 g/mol. Its IUPAC name is [(2R)-2,4-dibenzoyloxyhex-5-enyl] benzoate.

Molecular Properties

Compound Name[(2R)-2,4-dibenzoyloxyhex-5-enyl] benzoate
PubChem CID139697958
Molecular FormulaC27H24O6
Molecular Weight444.48 g/mol
Exact Mass444.16
IUPAC Name[(2R)-2,4-dibenzoyloxyhex-5-enyl] benzoate
SMILESC=CC(C[C@H](COC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C27H24O6/c1-2-23(32-26(29)21-14-8-4-9-15-21)18-24(33-27(30)22-16-10-5-11-17-22)19-31-25(28)20-12-6-3-7-13-20/h2-17,23-24H,1,18-19H2/t23?,24-/m1/s1
InChIKeyUDSQZBYVZDRLPJ-XMMISQBUSA-N
XLogP4.87
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxycarbonyloxybut-3-enyl benzoate
CID 102200830
(2-benzoyloxy-3-phenylpropyl) benzoate
CID 44718260
5-hydroxypent-1-en-3-yl benzoate
CID 14375637
[(2S)-2-benzoyloxy-3-methoxypropyl] benzoate
CID 14483657
(6-oxo-6-phenylhex-1-en-3-yl) benzoate
CID 132598620
[(E,2R)-2,6-dibenzoyloxy-5-oxohex-3-enyl] benzoate
CID 177453026
[(2S)-2-benzoyloxy-3-(2,3,4,5,6-pentafluorophenyl)propyl] benzoate
CID 92836325
(2-hydroxy-3-oxopent-4-enyl) benzoate
CID 174976400
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
[(2R)-2-hydroxypent-4-enyl] benzoate
CID 11106524
[(2S,4S)-3-benzoyloxy-2-chloro-4-fluoro-5-oxopentyl] benzoate
CID 146406682
[(2R,4S)-4,5-diacetyloxy-2-hydroxypentyl] benzoate
CID 20598918

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,4-dibenzoyloxyhex-5-enyl] benzoate?
The IUPAC name of [(2R)-2,4-dibenzoyloxyhex-5-enyl] benzoate (CID 139697958) is [(2R)-2,4-dibenzoyloxyhex-5-enyl] benzoate.
What is the SMILES notation for [(2R)-2,4-dibenzoyloxyhex-5-enyl] benzoate?
The canonical SMILES for [(2R)-2,4-dibenzoyloxyhex-5-enyl] benzoate is C=CC(C[C@H](COC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of [(2R)-2,4-dibenzoyloxyhex-5-enyl] benzoate?
The InChIKey is UDSQZBYVZDRLPJ-XMMISQBUSA-N. The full InChI is InChI=1S/C27H24O6/c1-2-23(32-26(29)21-14-8-4-9-15-21)18-24(33-27(30)22-16-10-5-11-17-22)19-31-25(28)20-12-6-3-7-13-20/h2-17,23-24H,1,18-19H2/t23?,24-/m1/s1.
What are the key properties of [(2R)-2,4-dibenzoyloxyhex-5-enyl] benzoate?
[(2R)-2,4-dibenzoyloxyhex-5-enyl] benzoate has a molecular weight of 444.48 g/mol, XLogP of 4.87, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,4-dibenzoyloxyhex-5-enyl] benzoate is sourced from PubChem (CID 139697958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).