[(1S,2S)-2-(2,6-dibromo-7-oxocyclohepta-1,3,5-trien-1-yl)oxycyclohexyl] benzoate

C20H18Br2O4 — CID 101214025

IUPAC[(1S,2S)-2-(2,6-dibromo-7-oxocyclohepta-1,3,5-trien-1-yl)oxycyclohexyl] benzoate
SMILESO=C(O[C@H]1CCCC[C@@H]1Oc1c(Br)cccc(Br)c1=O)c1ccccc1
InChIInChI=1S/C20H18Br2O4/c21-14-9-6-10-15(22)19(18(14)23)25-16-11-4-5-12-17(16)26-20(24)13-7-2-1-3-8-13/h1-3,6-10,16-17H,4-5,11-12H2/t16-,17-/m0/s1
InChIKeyVKRJUJVRKIOMCK-IRXDYDNUSA-N
MW482.17 g/mol
LogP5.12
Rot. Bonds4

About [(1S,2S)-2-(2,6-dibromo-7-oxocyclohepta-1,3,5-trien-1-yl)oxycyclohexyl] benzoate

[(1S,2S)-2-(2,6-dibromo-7-oxocyclohepta-1,3,5-trien-1-yl)oxycyclohexyl] benzoate (PubChem CID 101214025) has the molecular formula C20H18Br2O4 and a molecular weight of 482.17 g/mol. Its IUPAC name is [(1S,2S)-2-(2,6-dibromo-7-oxocyclohepta-1,3,5-trien-1-yl)oxycyclohexyl] benzoate.

Molecular Properties

Compound Name[(1S,2S)-2-(2,6-dibromo-7-oxocyclohepta-1,3,5-trien-1-yl)oxycyclohexyl] benzoate
PubChem CID101214025
Molecular FormulaC20H18Br2O4
Molecular Weight482.17 g/mol
Exact Mass479.96
IUPAC Name[(1S,2S)-2-(2,6-dibromo-7-oxocyclohepta-1,3,5-trien-1-yl)oxycyclohexyl] benzoate
SMILESO=C(O[C@H]1CCCC[C@@H]1Oc1c(Br)cccc(Br)c1=O)c1ccccc1
InChIInChI=1S/C20H18Br2O4/c21-14-9-6-10-15(22)19(18(14)23)25-16-11-4-5-12-17(16)26-20(24)13-7-2-1-3-8-13/h1-3,6-10,16-17H,4-5,11-12H2/t16-,17-/m0/s1
InChIKeyVKRJUJVRKIOMCK-IRXDYDNUSA-N
XLogP5.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.17
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S,2S)-2-bromocyclooctyl] benzoate
CID 135055560
[(1S,2R)-2-hydroxycycloheptyl] benzoate
CID 56958407
[(1R,2R)-2-(4-bromobenzoyl)oxycyclohexyl] naphthalene-2-carboxylate
CID 101005151
[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl] benzoate
CID 177439885
(2-oxocycloheptyl) benzoate
CID 12723134
[(1R,2R)-2-prop-2-enoxycyclopentyl] benzoate
CID 11334083
(14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate
CID 174194512
[(1S,2R,5R)-6-oxo-2-bicyclo[3.2.0]heptanyl] benzoate
CID 129392345
[(1S,2R,3S)-3-acetamido-2-bromocyclohexyl] benzoate
CID 101399928
[(4R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-4-yl] benzoate
CID 11871585
[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl] benzoate
CID 44722542
(2-benzoyloxy-6-cyclohexyl-3-cyclopentylphenyl) benzoate
CID 67433578

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-(2,6-dibromo-7-oxocyclohepta-1,3,5-trien-1-yl)oxycyclohexyl] benzoate?
The IUPAC name of [(1S,2S)-2-(2,6-dibromo-7-oxocyclohepta-1,3,5-trien-1-yl)oxycyclohexyl] benzoate (CID 101214025) is [(1S,2S)-2-(2,6-dibromo-7-oxocyclohepta-1,3,5-trien-1-yl)oxycyclohexyl] benzoate.
What is the SMILES notation for [(1S,2S)-2-(2,6-dibromo-7-oxocyclohepta-1,3,5-trien-1-yl)oxycyclohexyl] benzoate?
The canonical SMILES for [(1S,2S)-2-(2,6-dibromo-7-oxocyclohepta-1,3,5-trien-1-yl)oxycyclohexyl] benzoate is O=C(O[C@H]1CCCC[C@@H]1Oc1c(Br)cccc(Br)c1=O)c1ccccc1.
What is the InChIKey of [(1S,2S)-2-(2,6-dibromo-7-oxocyclohepta-1,3,5-trien-1-yl)oxycyclohexyl] benzoate?
The InChIKey is VKRJUJVRKIOMCK-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H18Br2O4/c21-14-9-6-10-15(22)19(18(14)23)25-16-11-4-5-12-17(16)26-20(24)13-7-2-1-3-8-13/h1-3,6-10,16-17H,4-5,11-12H2/t16-,17-/m0/s1.
What are the key properties of [(1S,2S)-2-(2,6-dibromo-7-oxocyclohepta-1,3,5-trien-1-yl)oxycyclohexyl] benzoate?
[(1S,2S)-2-(2,6-dibromo-7-oxocyclohepta-1,3,5-trien-1-yl)oxycyclohexyl] benzoate has a molecular weight of 482.17 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-(2,6-dibromo-7-oxocyclohepta-1,3,5-trien-1-yl)oxycyclohexyl] benzoate is sourced from PubChem (CID 101214025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).