(1R,4R,7S)-1,7-dibromo-4-[(E)-2-[(1R,4S,7R)-4,7-dibromo-2,2-dimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]ethenyl]-3,3-dimethylbicyclo[2.2.1]heptan-2-one

C20H24Br4O2 — CID 98135521

IUPAC(1R,4R,7S)-1,7-dibromo-4-[(E)-2-[(1R,4S,7R)-4,7-dibromo-2,2-dimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]ethenyl]-3,3-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C(=O)[C@]2(Br)CC[C@]1(/C=C/[C@]13CC[C@](Br)(C(=O)C1(C)C)[C@@H]3Br)[C@@H]2Br
InChIInChI=1S/C20H24Br4O2/c1-15(2)13(25)19(23)9-7-17(15,11(19)21)5-6-18-8-10-20(24,12(18)22)14(26)16(18,3)4/h5-6,11-12H,7-10H2,1-4H3/b6-5+/t11-,12+,17-,18-,19-,20+/m1/s1
InChIKeyKCHBNJFXKOPVID-FIZGZBGSSA-N
MW616.03 g/mol
LogP6.12
Rot. Bonds2

About (1R,4R,7S)-1,7-dibromo-4-[(E)-2-[(1R,4S,7R)-4,7-dibromo-2,2-dimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]ethenyl]-3,3-dimethylbicyclo[2.2.1]heptan-2-one

(1R,4R,7S)-1,7-dibromo-4-[(E)-2-[(1R,4S,7R)-4,7-dibromo-2,2-dimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]ethenyl]-3,3-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 98135521) has the molecular formula C20H24Br4O2 and a molecular weight of 616.03 g/mol. Its IUPAC name is (1R,4R,7S)-1,7-dibromo-4-[(E)-2-[(1R,4S,7R)-4,7-dibromo-2,2-dimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]ethenyl]-3,3-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,4R,7S)-1,7-dibromo-4-[(E)-2-[(1R,4S,7R)-4,7-dibromo-2,2-dimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]ethenyl]-3,3-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID98135521
Molecular FormulaC20H24Br4O2
Molecular Weight616.03 g/mol
Exact Mass611.85
IUPAC Name(1R,4R,7S)-1,7-dibromo-4-[(E)-2-[(1R,4S,7R)-4,7-dibromo-2,2-dimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]ethenyl]-3,3-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C(=O)[C@]2(Br)CC[C@]1(/C=C/[C@]13CC[C@](Br)(C(=O)C1(C)C)[C@@H]3Br)[C@@H]2Br
InChIInChI=1S/C20H24Br4O2/c1-15(2)13(25)19(23)9-7-17(15,11(19)21)5-6-18-8-10-20(24,12(18)22)14(26)16(18,3)4/h5-6,11-12H,7-10H2,1-4H3/b6-5+/t11-,12+,17-,18-,19-,20+/m1/s1
InChIKeyKCHBNJFXKOPVID-FIZGZBGSSA-N
XLogP6.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.03
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,4R,7S)-1,7-dibromo-4-[(E)-2-[(1R,4S,7R)-4,7-dibromo-2,2-dimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]ethenyl]-3,3-dimethylbicyclo[2.2.1]heptan-2-one with MolForge

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Related Compounds

(1R,4S,7S)-4,7-dibromo-2,2-dimethyl-3-oxobicyclo[2.2.1]heptane-1-carbaldehyde
CID 98469687
(1S,4R,7R)-4,7-dibromo-2,2-dimethyl-3-oxobicyclo[2.2.1]heptane-1-carbaldehyde
CID 129377216
(1R,4S,6R,9S)-1,4,6,9-tetrabromotetracyclo[7.2.1.04,11.06,10]dodecane-5,12-dione
CID 14968549
6-bromo-4-formyl-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid
CID 102547723
(1R,3R,4S)-3,4-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98143122
2,3-dibromo-2,6,6-trimethylcyclohexane-1-carbaldehyde
CID 10924994
2,7,9,14-tetrabromo-3,3,6,6,10,10,13,13-octamethylcyclotetradecane-1,8-dione
CID 102211526
(1R,3S,4R)-3-bromo-3-(bromomethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 23309185
(1R,4S)-3,3-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 825790
(1R,4R,7R)-7-bromo-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one
CID 101256815
2,2-dimethylspiro[2.4]heptan-1-one
CID 130031044
(1R,5S)-7-chloro-1,5-dimethylbicyclo[3.1.1]heptan-6-one
CID 130739065

Frequently Asked Questions

What is the IUPAC name of (1R,4R,7S)-1,7-dibromo-4-[(E)-2-[(1R,4S,7R)-4,7-dibromo-2,2-dimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]ethenyl]-3,3-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,4R,7S)-1,7-dibromo-4-[(E)-2-[(1R,4S,7R)-4,7-dibromo-2,2-dimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]ethenyl]-3,3-dimethylbicyclo[2.2.1]heptan-2-one (CID 98135521) is (1R,4R,7S)-1,7-dibromo-4-[(E)-2-[(1R,4S,7R)-4,7-dibromo-2,2-dimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]ethenyl]-3,3-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,4R,7S)-1,7-dibromo-4-[(E)-2-[(1R,4S,7R)-4,7-dibromo-2,2-dimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]ethenyl]-3,3-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,4R,7S)-1,7-dibromo-4-[(E)-2-[(1R,4S,7R)-4,7-dibromo-2,2-dimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]ethenyl]-3,3-dimethylbicyclo[2.2.1]heptan-2-one is CC1(C)C(=O)[C@]2(Br)CC[C@]1(/C=C/[C@]13CC[C@](Br)(C(=O)C1(C)C)[C@@H]3Br)[C@@H]2Br.
What is the InChIKey of (1R,4R,7S)-1,7-dibromo-4-[(E)-2-[(1R,4S,7R)-4,7-dibromo-2,2-dimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]ethenyl]-3,3-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is KCHBNJFXKOPVID-FIZGZBGSSA-N. The full InChI is InChI=1S/C20H24Br4O2/c1-15(2)13(25)19(23)9-7-17(15,11(19)21)5-6-18-8-10-20(24,12(18)22)14(26)16(18,3)4/h5-6,11-12H,7-10H2,1-4H3/b6-5+/t11-,12+,17-,18-,19-,20+/m1/s1.
What are the key properties of (1R,4R,7S)-1,7-dibromo-4-[(E)-2-[(1R,4S,7R)-4,7-dibromo-2,2-dimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]ethenyl]-3,3-dimethylbicyclo[2.2.1]heptan-2-one?
(1R,4R,7S)-1,7-dibromo-4-[(E)-2-[(1R,4S,7R)-4,7-dibromo-2,2-dimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]ethenyl]-3,3-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 616.03 g/mol, XLogP of 6.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,7S)-1,7-dibromo-4-[(E)-2-[(1R,4S,7R)-4,7-dibromo-2,2-dimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]ethenyl]-3,3-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 98135521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).