(1S,4R,5S)-5-chloro-4,7,7-trimethylbicyclo[2.2.2]octan-2-one

C11H17ClO — CID 130884699

IUPAC(1S,4R,5S)-5-chloro-4,7,7-trimethylbicyclo[2.2.2]octan-2-one
SMILESCC1(C)C[C@]2(C)CC(=O)[C@H]1C[C@@H]2Cl
InChIInChI=1S/C11H17ClO/c1-10(2)6-11(3)5-8(13)7(10)4-9(11)12/h7,9H,4-6H2,1-3H3/t7-,9+,11+/m1/s1
InChIKeyQOSMBNMNBAMIBY-HDBBIHSSSA-N
MW200.71 g/mol
LogP3.01
Rot. Bonds

About (1S,4R,5S)-5-chloro-4,7,7-trimethylbicyclo[2.2.2]octan-2-one

(1S,4R,5S)-5-chloro-4,7,7-trimethylbicyclo[2.2.2]octan-2-one (PubChem CID 130884699) has the molecular formula C11H17ClO and a molecular weight of 200.71 g/mol. Its IUPAC name is (1S,4R,5S)-5-chloro-4,7,7-trimethylbicyclo[2.2.2]octan-2-one.

Molecular Properties

Compound Name(1S,4R,5S)-5-chloro-4,7,7-trimethylbicyclo[2.2.2]octan-2-one
PubChem CID130884699
Molecular FormulaC11H17ClO
Molecular Weight200.71 g/mol
Exact Mass200.10
IUPAC Name(1S,4R,5S)-5-chloro-4,7,7-trimethylbicyclo[2.2.2]octan-2-one
SMILESCC1(C)C[C@]2(C)CC(=O)[C@H]1C[C@@H]2Cl
InChIInChI=1S/C11H17ClO/c1-10(2)6-11(3)5-8(13)7(10)4-9(11)12/h7,9H,4-6H2,1-3H3/t7-,9+,11+/m1/s1
InChIKeyQOSMBNMNBAMIBY-HDBBIHSSSA-N
XLogP3.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.71
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S)-5-chloro-4,7,7-trimethylbicyclo[2.2.2]octan-2-one?
The IUPAC name of (1S,4R,5S)-5-chloro-4,7,7-trimethylbicyclo[2.2.2]octan-2-one (CID 130884699) is (1S,4R,5S)-5-chloro-4,7,7-trimethylbicyclo[2.2.2]octan-2-one.
What is the SMILES notation for (1S,4R,5S)-5-chloro-4,7,7-trimethylbicyclo[2.2.2]octan-2-one?
The canonical SMILES for (1S,4R,5S)-5-chloro-4,7,7-trimethylbicyclo[2.2.2]octan-2-one is CC1(C)C[C@]2(C)CC(=O)[C@H]1C[C@@H]2Cl.
What is the InChIKey of (1S,4R,5S)-5-chloro-4,7,7-trimethylbicyclo[2.2.2]octan-2-one?
The InChIKey is QOSMBNMNBAMIBY-HDBBIHSSSA-N. The full InChI is InChI=1S/C11H17ClO/c1-10(2)6-11(3)5-8(13)7(10)4-9(11)12/h7,9H,4-6H2,1-3H3/t7-,9+,11+/m1/s1.
What are the key properties of (1S,4R,5S)-5-chloro-4,7,7-trimethylbicyclo[2.2.2]octan-2-one?
(1S,4R,5S)-5-chloro-4,7,7-trimethylbicyclo[2.2.2]octan-2-one has a molecular weight of 200.71 g/mol, XLogP of 3.01, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S)-5-chloro-4,7,7-trimethylbicyclo[2.2.2]octan-2-one is sourced from PubChem (CID 130884699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).