(1R,4S,6R,9S)-1,4,6,9-tetrabromotetracyclo[7.2.1.04,11.06,10]dodecane-5,12-dione

C12H10Br4O2 — CID 14968549

IUPAC(1R,4S,6R,9S)-1,4,6,9-tetrabromotetracyclo[7.2.1.04,11.06,10]dodecane-5,12-dione
SMILESO=C1[C@]2(Br)CC[C@]3(Br)C(=O)[C@]4(Br)CC[C@@]1(Br)C4C23
InChIInChI=1S/C12H10Br4O2/c13-9-1-2-10(14)5(9)6-11(15,7(9)17)3-4-12(6,16)8(10)18/h5-6H,1-4H2/t5?,6?,9-,10+,11+,12-
InChIKeyJJXNGNLGGBRBAD-ARAPJZHZSA-N
MW505.83 g/mol
LogP3.51
Rot. Bonds

About (1R,4S,6R,9S)-1,4,6,9-tetrabromotetracyclo[7.2.1.04,11.06,10]dodecane-5,12-dione

(1R,4S,6R,9S)-1,4,6,9-tetrabromotetracyclo[7.2.1.04,11.06,10]dodecane-5,12-dione (PubChem CID 14968549) has the molecular formula C12H10Br4O2 and a molecular weight of 505.83 g/mol. Its IUPAC name is (1R,4S,6R,9S)-1,4,6,9-tetrabromotetracyclo[7.2.1.04,11.06,10]dodecane-5,12-dione.

Molecular Properties

Compound Name(1R,4S,6R,9S)-1,4,6,9-tetrabromotetracyclo[7.2.1.04,11.06,10]dodecane-5,12-dione
PubChem CID14968549
Molecular FormulaC12H10Br4O2
Molecular Weight505.83 g/mol
Exact Mass501.74
IUPAC Name(1R,4S,6R,9S)-1,4,6,9-tetrabromotetracyclo[7.2.1.04,11.06,10]dodecane-5,12-dione
SMILESO=C1[C@]2(Br)CC[C@]3(Br)C(=O)[C@]4(Br)CC[C@@]1(Br)C4C23
InChIInChI=1S/C12H10Br4O2/c13-9-1-2-10(14)5(9)6-11(15,7(9)17)3-4-12(6,16)8(10)18/h5-6H,1-4H2/t5?,6?,9-,10+,11+,12-
InChIKeyJJXNGNLGGBRBAD-ARAPJZHZSA-N
XLogP3.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.83
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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,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
8-bromo-3-hydroxy-6-methyl-3-prop-1-en-2-yltricyclo[4.4.0.02,8]decan-7-one
CID 74007443
(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
heptacyclo[7.6.2.01,9.03,7.03,13.07,12.010,15]heptadecane-2,8,11,14-tetrone
CID 10401495
(1S,2R,4S,6R)-2-bromo-4,5,5-trimethyltricyclo[2.2.1.02,6]heptan-3-one
CID 129430868
(1R,5S)-7-chloro-1,5-dimethylbicyclo[3.1.1]heptan-6-one
CID 130739065
(1S,5R)-3,3-dibromo-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione
CID 7054424
3,3-dimethyl-2-oxocyclopentane-1-carbaldehyde
CID 79857887
7a-bromo-6-chloro-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione
CID 57035935

Frequently Asked Questions

What is the IUPAC name of (1R,4S,6R,9S)-1,4,6,9-tetrabromotetracyclo[7.2.1.04,11.06,10]dodecane-5,12-dione?
The IUPAC name of (1R,4S,6R,9S)-1,4,6,9-tetrabromotetracyclo[7.2.1.04,11.06,10]dodecane-5,12-dione (CID 14968549) is (1R,4S,6R,9S)-1,4,6,9-tetrabromotetracyclo[7.2.1.04,11.06,10]dodecane-5,12-dione.
What is the SMILES notation for (1R,4S,6R,9S)-1,4,6,9-tetrabromotetracyclo[7.2.1.04,11.06,10]dodecane-5,12-dione?
The canonical SMILES for (1R,4S,6R,9S)-1,4,6,9-tetrabromotetracyclo[7.2.1.04,11.06,10]dodecane-5,12-dione is O=C1[C@]2(Br)CC[C@]3(Br)C(=O)[C@]4(Br)CC[C@@]1(Br)C4C23.
What is the InChIKey of (1R,4S,6R,9S)-1,4,6,9-tetrabromotetracyclo[7.2.1.04,11.06,10]dodecane-5,12-dione?
The InChIKey is JJXNGNLGGBRBAD-ARAPJZHZSA-N. The full InChI is InChI=1S/C12H10Br4O2/c13-9-1-2-10(14)5(9)6-11(15,7(9)17)3-4-12(6,16)8(10)18/h5-6H,1-4H2/t5?,6?,9-,10+,11+,12-.
What are the key properties of (1R,4S,6R,9S)-1,4,6,9-tetrabromotetracyclo[7.2.1.04,11.06,10]dodecane-5,12-dione?
(1R,4S,6R,9S)-1,4,6,9-tetrabromotetracyclo[7.2.1.04,11.06,10]dodecane-5,12-dione has a molecular weight of 505.83 g/mol, XLogP of 3.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6R,9S)-1,4,6,9-tetrabromotetracyclo[7.2.1.04,11.06,10]dodecane-5,12-dione is sourced from PubChem (CID 14968549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).