(1S,5R)-3,3-dibromo-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione

C11H14Br2O2 — CID 7054424

IUPAC(1S,5R)-3,3-dibromo-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione
SMILESCC1(C)[C@H]2CC[C@]1(C)C(=O)C(Br)(Br)C2=O
InChIInChI=1S/C11H14Br2O2/c1-9(2)6-4-5-10(9,3)8(15)11(12,13)7(6)14/h6H,4-5H2,1-3H3/t6-,10+/m0/s1
InChIKeyHAJCJFAJMJVDRA-QUBYGPBYSA-N
MW338.04 g/mol
LogP3.07
Rot. Bonds

About (1S,5R)-3,3-dibromo-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione

(1S,5R)-3,3-dibromo-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione (PubChem CID 7054424) has the molecular formula C11H14Br2O2 and a molecular weight of 338.04 g/mol. Its IUPAC name is (1S,5R)-3,3-dibromo-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name(1S,5R)-3,3-dibromo-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione
PubChem CID7054424
Molecular FormulaC11H14Br2O2
Molecular Weight338.04 g/mol
Exact Mass335.94
IUPAC Name(1S,5R)-3,3-dibromo-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione
SMILESCC1(C)[C@H]2CC[C@]1(C)C(=O)C(Br)(Br)C2=O
InChIInChI=1S/C11H14Br2O2/c1-9(2)6-4-5-10(9,3)8(15)11(12,13)7(6)14/h6H,4-5H2,1-3H3/t6-,10+/m0/s1
InChIKeyHAJCJFAJMJVDRA-QUBYGPBYSA-N
XLogP3.07
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.04
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1S,5R)-3,3-dibromo-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione with MolForge

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Related Compounds

(1R,4S)-3,3-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 825790
(1R,3S,4R)-3-bromo-3-(bromomethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 23309185
1,8,8-trimethylbicyclo[3.2.1]octane-2,3,4-trione
CID 13087895
(3Z)-1,7,7-trimethyl-3-[[(Z)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]sulfanylmethylidene]bicyclo[2.2.1]heptan-2-one
CID 5473319
(1R,3Z,4R)-1,7,7-trimethyl-3-[(2Z)-2-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethylidene]bicyclo[2.2.1]heptan-2-one
CID 98103030
3-bromo-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
CID 2750842
(1R,3S,4R)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 3006542
(1S)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 22831387
(1R,4R)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 59390081
(3E)-3-ethylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 59931498
(1S,3Z,4R)-3-ethylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 7158988
(1R,5S)-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
CID 7156873

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3,3-dibromo-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of (1S,5R)-3,3-dibromo-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione (CID 7054424) is (1S,5R)-3,3-dibromo-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for (1S,5R)-3,3-dibromo-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for (1S,5R)-3,3-dibromo-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione is CC1(C)[C@H]2CC[C@]1(C)C(=O)C(Br)(Br)C2=O.
What is the InChIKey of (1S,5R)-3,3-dibromo-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione?
The InChIKey is HAJCJFAJMJVDRA-QUBYGPBYSA-N. The full InChI is InChI=1S/C11H14Br2O2/c1-9(2)6-4-5-10(9,3)8(15)11(12,13)7(6)14/h6H,4-5H2,1-3H3/t6-,10+/m0/s1.
What are the key properties of (1S,5R)-3,3-dibromo-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione?
(1S,5R)-3,3-dibromo-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione has a molecular weight of 338.04 g/mol, XLogP of 3.07, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3,3-dibromo-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 7054424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).