(1R,4S,6S)-6-hydroxy-1-methylbicyclo[2.2.2]octan-2-one

C9H14O2 — CID 11789422

IUPAC(1R,4S,6S)-6-hydroxy-1-methylbicyclo[2.2.2]octan-2-one
SMILESC[C@]12CC[C@H](CC1=O)C[C@@H]2O
InChIInChI=1S/C9H14O2/c1-9-3-2-6(4-7(9)10)5-8(9)11/h6-7,10H,2-5H2,1H3/t6-,7-,9+/m0/s1
InChIKeyWYOBGMZWWQBOIE-ACLDMZEESA-N
MW154.21 g/mol
LogP1.13
Rot. Bonds

About (1R,4S,6S)-6-hydroxy-1-methylbicyclo[2.2.2]octan-2-one

(1R,4S,6S)-6-hydroxy-1-methylbicyclo[2.2.2]octan-2-one (PubChem CID 11789422) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (1R,4S,6S)-6-hydroxy-1-methylbicyclo[2.2.2]octan-2-one.

Molecular Properties

Compound Name(1R,4S,6S)-6-hydroxy-1-methylbicyclo[2.2.2]octan-2-one
PubChem CID11789422
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(1R,4S,6S)-6-hydroxy-1-methylbicyclo[2.2.2]octan-2-one
SMILESC[C@]12CC[C@H](CC1=O)C[C@@H]2O
InChIInChI=1S/C9H14O2/c1-9-3-2-6(4-7(9)10)5-8(9)11/h6-7,10H,2-5H2,1H3/t6-,7-,9+/m0/s1
InChIKeyWYOBGMZWWQBOIE-ACLDMZEESA-N
XLogP1.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(1S,2S,4R)-1-methyl-6-oxo-2-bicyclo[2.2.2]octanyl] acetate
CID 11298521
(1S,5R,6S,8R)-5-hydroxytricyclo[6.2.2.01,6]dodecan-10-one
CID 101488524
(1S,4S,6S)-4-hydroxy-1-methylbicyclo[4.1.0]heptan-2-one
CID 59968754
7-hydroxy-1,4,4-trimethyl-3-oxabicyclo[3.2.2]nonan-2-one
CID 130123713
(1R,4S)-7-chloro-1-methylbicyclo[2.2.1]heptan-2-one
CID 131025350
(1S,6R)-1-methylbicyclo[4.2.0]octane-2,5-dione
CID 130906162
6-hydroxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 564709
(3R,4aS,8aR)-3,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 22212489
1-ethylsulfonylbicyclo[2.2.2]octan-2-ol
CID 130431716
(1R,2S,9R,12S,14R)-2-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-10,16-dione
CID 139125232
(1R,2S,9R,12S,14R)-2-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-10,16-dione;(1S,2R,9S,12R,14S)-2-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-10,16-dione
CID 139125231
(8R,9S,10R,13S,14S)-15-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 70893591

Frequently Asked Questions

What is the IUPAC name of (1R,4S,6S)-6-hydroxy-1-methylbicyclo[2.2.2]octan-2-one?
The IUPAC name of (1R,4S,6S)-6-hydroxy-1-methylbicyclo[2.2.2]octan-2-one (CID 11789422) is (1R,4S,6S)-6-hydroxy-1-methylbicyclo[2.2.2]octan-2-one.
What is the SMILES notation for (1R,4S,6S)-6-hydroxy-1-methylbicyclo[2.2.2]octan-2-one?
The canonical SMILES for (1R,4S,6S)-6-hydroxy-1-methylbicyclo[2.2.2]octan-2-one is C[C@]12CC[C@H](CC1=O)C[C@@H]2O.
What is the InChIKey of (1R,4S,6S)-6-hydroxy-1-methylbicyclo[2.2.2]octan-2-one?
The InChIKey is WYOBGMZWWQBOIE-ACLDMZEESA-N. The full InChI is InChI=1S/C9H14O2/c1-9-3-2-6(4-7(9)10)5-8(9)11/h6-7,10H,2-5H2,1H3/t6-,7-,9+/m0/s1.
What are the key properties of (1R,4S,6S)-6-hydroxy-1-methylbicyclo[2.2.2]octan-2-one?
(1R,4S,6S)-6-hydroxy-1-methylbicyclo[2.2.2]octan-2-one has a molecular weight of 154.21 g/mol, XLogP of 1.13, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6S)-6-hydroxy-1-methylbicyclo[2.2.2]octan-2-one is sourced from PubChem (CID 11789422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).