[2-(4-benzoyloxy-3-oxocyclohexyl)-2-oxoethyl] benzoate

C22H20O6 — CID 71614982

IUPAC[2-(4-benzoyloxy-3-oxocyclohexyl)-2-oxoethyl] benzoate
SMILESO=C(OCC(=O)C1CCC(OC(=O)c2ccccc2)C(=O)C1)c1ccccc1
InChIInChI=1S/C22H20O6/c23-18-13-17(19(24)14-27-21(25)15-7-3-1-4-8-15)11-12-20(18)28-22(26)16-9-5-2-6-10-16/h1-10,17,20H,11-14H2
InChIKeyDVKUZSKDDKRZEW-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.01
Rot. Bonds6

About [2-(4-benzoyloxy-3-oxocyclohexyl)-2-oxoethyl] benzoate

[2-(4-benzoyloxy-3-oxocyclohexyl)-2-oxoethyl] benzoate (PubChem CID 71614982) has the molecular formula C22H20O6 and a molecular weight of 380.40 g/mol. Its IUPAC name is [2-(4-benzoyloxy-3-oxocyclohexyl)-2-oxoethyl] benzoate.

Molecular Properties

Compound Name[2-(4-benzoyloxy-3-oxocyclohexyl)-2-oxoethyl] benzoate
PubChem CID71614982
Molecular FormulaC22H20O6
Molecular Weight380.40 g/mol
Exact Mass380.13
IUPAC Name[2-(4-benzoyloxy-3-oxocyclohexyl)-2-oxoethyl] benzoate
SMILESO=C(OCC(=O)C1CCC(OC(=O)c2ccccc2)C(=O)C1)c1ccccc1
InChIInChI=1S/C22H20O6/c23-18-13-17(19(24)14-27-21(25)15-7-3-1-4-8-15)11-12-20(18)28-22(26)16-9-5-2-6-10-16/h1-10,17,20H,11-14H2
InChIKeyDVKUZSKDDKRZEW-UHFFFAOYSA-N
XLogP3.01
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-oxocycloheptyl) benzoate
CID 12723134
[(1R,5R)-2-oxo-5-phenylcyclohexyl] benzoate
CID 57341028
[(3R)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 155713089
(3-oxo-1,2-dihydroinden-2-yl) benzoate
CID 76516726
[(3R)-1-hydroxy-2,5-dioxopyrrolidin-3-yl] benzoate
CID 163747138
(3-oxocyclobutyl)methyl benzoate
CID 15531476
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[(1S,2S)-2-methyl-3-oxocyclobutyl] benzoate
CID 176887724
[(1S,2R,5R)-6-oxo-2-bicyclo[3.2.0]heptanyl] benzoate
CID 129392345
[(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 10862027
[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate
CID 10863923
[(1S,4R)-4-benzoyloxycyclohex-2-en-1-yl] benzoate
CID 10990891

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzoyloxy-3-oxocyclohexyl)-2-oxoethyl] benzoate?
The IUPAC name of [2-(4-benzoyloxy-3-oxocyclohexyl)-2-oxoethyl] benzoate (CID 71614982) is [2-(4-benzoyloxy-3-oxocyclohexyl)-2-oxoethyl] benzoate.
What is the SMILES notation for [2-(4-benzoyloxy-3-oxocyclohexyl)-2-oxoethyl] benzoate?
The canonical SMILES for [2-(4-benzoyloxy-3-oxocyclohexyl)-2-oxoethyl] benzoate is O=C(OCC(=O)C1CCC(OC(=O)c2ccccc2)C(=O)C1)c1ccccc1.
What is the InChIKey of [2-(4-benzoyloxy-3-oxocyclohexyl)-2-oxoethyl] benzoate?
The InChIKey is DVKUZSKDDKRZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O6/c23-18-13-17(19(24)14-27-21(25)15-7-3-1-4-8-15)11-12-20(18)28-22(26)16-9-5-2-6-10-16/h1-10,17,20H,11-14H2.
What are the key properties of [2-(4-benzoyloxy-3-oxocyclohexyl)-2-oxoethyl] benzoate?
[2-(4-benzoyloxy-3-oxocyclohexyl)-2-oxoethyl] benzoate has a molecular weight of 380.40 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzoyloxy-3-oxocyclohexyl)-2-oxoethyl] benzoate is sourced from PubChem (CID 71614982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).