(2S)-2-[(1R,3R,4R)-3-bromo-4-chloro-4-methylcyclohexyl]-2,6,6-trimethylpyran-3-one

C15H22BrClO2 — CID 46881080

IUPAC(2S)-2-[(1R,3R,4R)-3-bromo-4-chloro-4-methylcyclohexyl]-2,6,6-trimethylpyran-3-one
SMILESCC1(C)C=CC(=O)[C@](C)([C@@H]2CC[C@@](C)(Cl)[C@H](Br)C2)O1
InChIInChI=1S/C15H22BrClO2/c1-13(2)7-6-12(18)15(4,19-13)10-5-8-14(3,17)11(16)9-10/h6-7,10-11H,5,8-9H2,1-4H3/t10-,11-,14-,15+/m1/s1
InChIKeyPXPRNVNJRBIVSF-FKGLVLAHSA-N
MW349.70 g/mol
LogP4.24
Rot. Bonds1

About (2S)-2-[(1R,3R,4R)-3-bromo-4-chloro-4-methylcyclohexyl]-2,6,6-trimethylpyran-3-one

(2S)-2-[(1R,3R,4R)-3-bromo-4-chloro-4-methylcyclohexyl]-2,6,6-trimethylpyran-3-one (PubChem CID 46881080) has the molecular formula C15H22BrClO2 and a molecular weight of 349.70 g/mol. Its IUPAC name is (2S)-2-[(1R,3R,4R)-3-bromo-4-chloro-4-methylcyclohexyl]-2,6,6-trimethylpyran-3-one.

Molecular Properties

Compound Name(2S)-2-[(1R,3R,4R)-3-bromo-4-chloro-4-methylcyclohexyl]-2,6,6-trimethylpyran-3-one
PubChem CID46881080
Molecular FormulaC15H22BrClO2
Molecular Weight349.70 g/mol
Exact Mass348.05
IUPAC Name(2S)-2-[(1R,3R,4R)-3-bromo-4-chloro-4-methylcyclohexyl]-2,6,6-trimethylpyran-3-one
SMILESCC1(C)C=CC(=O)[C@](C)([C@@H]2CC[C@@](C)(Cl)[C@H](Br)C2)O1
InChIInChI=1S/C15H22BrClO2/c1-13(2)7-6-12(18)15(4,19-13)10-5-8-14(3,17)11(16)9-10/h6-7,10-11H,5,8-9H2,1-4H3/t10-,11-,14-,15+/m1/s1
InChIKeyPXPRNVNJRBIVSF-FKGLVLAHSA-N
XLogP4.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.70
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-[(1R,3R,4R)-3-bromo-4-chloro-4-methylcyclohexyl]-2,6,6-trimethylpyran-3-one with MolForge

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Related Compounds

(3R,6R)-3-bromo-6-[(1R,3R,4R)-3-bromo-4-chloro-4-methylcyclohexyl]-2,2,6-trimethyloxane
CID 44626954
2,5,5,8a-tetramethyl-2,3,4,4a-tetrahydrochromen-8-one
CID 163068928
(2R,4aR,8aR)-2,5,5,8a-tetramethyl-2,3,4,4a-tetrahydrochromen-8-one
CID 163068929
(1R,5S)-1,5-dimethyl-4-oxo-8-oxabicyclo[3.2.1]oct-2-ene-6-carbonitrile
CID 11052196
6,6-dimethylpyran-3-one
CID 12739723
(1S,4S,6R)-6-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 23310004
6-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 4737082
(1'R,2S,4'S)-1',3',3'-trimethylspiro[1,3-oxathiine-2,2'-bicyclo[2.2.1]heptane]-6-one
CID 101412136
(1S,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one
CID 6560191
(3S,5R,8R,9S,10S,13S,14S)-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 67680344
1-(1,4-dimethylcyclohexyl)pyrrole-2,5-dione
CID 163583484
(1R,5S)-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
CID 23310174

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R,3R,4R)-3-bromo-4-chloro-4-methylcyclohexyl]-2,6,6-trimethylpyran-3-one?
The IUPAC name of (2S)-2-[(1R,3R,4R)-3-bromo-4-chloro-4-methylcyclohexyl]-2,6,6-trimethylpyran-3-one (CID 46881080) is (2S)-2-[(1R,3R,4R)-3-bromo-4-chloro-4-methylcyclohexyl]-2,6,6-trimethylpyran-3-one.
What is the SMILES notation for (2S)-2-[(1R,3R,4R)-3-bromo-4-chloro-4-methylcyclohexyl]-2,6,6-trimethylpyran-3-one?
The canonical SMILES for (2S)-2-[(1R,3R,4R)-3-bromo-4-chloro-4-methylcyclohexyl]-2,6,6-trimethylpyran-3-one is CC1(C)C=CC(=O)[C@](C)([C@@H]2CC[C@@](C)(Cl)[C@H](Br)C2)O1.
What is the InChIKey of (2S)-2-[(1R,3R,4R)-3-bromo-4-chloro-4-methylcyclohexyl]-2,6,6-trimethylpyran-3-one?
The InChIKey is PXPRNVNJRBIVSF-FKGLVLAHSA-N. The full InChI is InChI=1S/C15H22BrClO2/c1-13(2)7-6-12(18)15(4,19-13)10-5-8-14(3,17)11(16)9-10/h6-7,10-11H,5,8-9H2,1-4H3/t10-,11-,14-,15+/m1/s1.
What are the key properties of (2S)-2-[(1R,3R,4R)-3-bromo-4-chloro-4-methylcyclohexyl]-2,6,6-trimethylpyran-3-one?
(2S)-2-[(1R,3R,4R)-3-bromo-4-chloro-4-methylcyclohexyl]-2,6,6-trimethylpyran-3-one has a molecular weight of 349.70 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R,3R,4R)-3-bromo-4-chloro-4-methylcyclohexyl]-2,6,6-trimethylpyran-3-one is sourced from PubChem (CID 46881080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).