(1S,4S,5S)-1-bromo-4-hydroxy-3,3,6,6-tetramethylbicyclo[3.1.0]hexan-2-one

C10H15BrO2 — CID 102425615

IUPAC(1S,4S,5S)-1-bromo-4-hydroxy-3,3,6,6-tetramethylbicyclo[3.1.0]hexan-2-one
SMILESCC1(C)C(=O)[C@]2(Br)[C@H]([C@@H]1O)C2(C)C
InChIInChI=1S/C10H15BrO2/c1-8(2)6(12)5-9(3,4)10(5,11)7(8)13/h5-6,12H,1-4H3/t5-,6+,10-/m1/s1
InChIKeyFAAYJVKMOKMAKW-GOZTUDAPSA-N
MW247.13 g/mol
LogP1.75
Rot. Bonds

About (1S,4S,5S)-1-bromo-4-hydroxy-3,3,6,6-tetramethylbicyclo[3.1.0]hexan-2-one

(1S,4S,5S)-1-bromo-4-hydroxy-3,3,6,6-tetramethylbicyclo[3.1.0]hexan-2-one (PubChem CID 102425615) has the molecular formula C10H15BrO2 and a molecular weight of 247.13 g/mol. Its IUPAC name is (1S,4S,5S)-1-bromo-4-hydroxy-3,3,6,6-tetramethylbicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1S,4S,5S)-1-bromo-4-hydroxy-3,3,6,6-tetramethylbicyclo[3.1.0]hexan-2-one
PubChem CID102425615
Molecular FormulaC10H15BrO2
Molecular Weight247.13 g/mol
Exact Mass246.03
IUPAC Name(1S,4S,5S)-1-bromo-4-hydroxy-3,3,6,6-tetramethylbicyclo[3.1.0]hexan-2-one
SMILESCC1(C)C(=O)[C@]2(Br)[C@H]([C@@H]1O)C2(C)C
InChIInChI=1S/C10H15BrO2/c1-8(2)6(12)5-9(3,4)10(5,11)7(8)13/h5-6,12H,1-4H3/t5-,6+,10-/m1/s1
InChIKeyFAAYJVKMOKMAKW-GOZTUDAPSA-N
XLogP1.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.13
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,4S,5S)-1-bromo-4-hydroxy-3,3,6,6-tetramethylbicyclo[3.1.0]hexan-2-one with MolForge

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Related Compounds

(1S,2R,4S,6R)-2-bromo-4,5,5-trimethyltricyclo[2.2.1.02,6]heptan-3-one
CID 129430868
(5S)-5-hydroxy-2,4,4-trimethylcyclopent-2-en-1-one
CID 131162625
5-hydroxy-2,4,4-trimethylcyclopent-2-en-1-one
CID 130037543
(1R,4S)-3,3-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 825790
3-ethyl-4-hydroxy-3-methylpyrrolidine-2,5-dione
CID 54322773
(1R,4S,6R,9S)-1,4,6,9-tetrabromotetracyclo[7.2.1.04,11.06,10]dodecane-5,12-dione
CID 14968549
2,2-dimethylspiro[2.4]heptan-1-one
CID 130031044
3-hydroxy-2,2-dimethylcyclooctan-1-one
CID 86182604
(4S)-4-hydroxy-3,3,5,5-tetramethylcyclopentene-1-carboxylate
CID 7762173
5-hydroxy-6-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-2,2,4,4-tetramethylcyclohexane-1,3-dione
CID 137402707
(1S,5R)-3,3-dibromo-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione
CID 7054424
2,2,4,4-tetramethyl-3-methylsulfanylcyclobutan-1-one
CID 12575380

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S)-1-bromo-4-hydroxy-3,3,6,6-tetramethylbicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1S,4S,5S)-1-bromo-4-hydroxy-3,3,6,6-tetramethylbicyclo[3.1.0]hexan-2-one (CID 102425615) is (1S,4S,5S)-1-bromo-4-hydroxy-3,3,6,6-tetramethylbicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1S,4S,5S)-1-bromo-4-hydroxy-3,3,6,6-tetramethylbicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1S,4S,5S)-1-bromo-4-hydroxy-3,3,6,6-tetramethylbicyclo[3.1.0]hexan-2-one is CC1(C)C(=O)[C@]2(Br)[C@H]([C@@H]1O)C2(C)C.
What is the InChIKey of (1S,4S,5S)-1-bromo-4-hydroxy-3,3,6,6-tetramethylbicyclo[3.1.0]hexan-2-one?
The InChIKey is FAAYJVKMOKMAKW-GOZTUDAPSA-N. The full InChI is InChI=1S/C10H15BrO2/c1-8(2)6(12)5-9(3,4)10(5,11)7(8)13/h5-6,12H,1-4H3/t5-,6+,10-/m1/s1.
What are the key properties of (1S,4S,5S)-1-bromo-4-hydroxy-3,3,6,6-tetramethylbicyclo[3.1.0]hexan-2-one?
(1S,4S,5S)-1-bromo-4-hydroxy-3,3,6,6-tetramethylbicyclo[3.1.0]hexan-2-one has a molecular weight of 247.13 g/mol, XLogP of 1.75, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S)-1-bromo-4-hydroxy-3,3,6,6-tetramethylbicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 102425615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).