(1S,4S)-6-methoxy-5,8,8-trimethylbicyclo[2.2.2]oct-5-en-2-one

C12H18O2 — CID 98164965

IUPAC(1S,4S)-6-methoxy-5,8,8-trimethylbicyclo[2.2.2]oct-5-en-2-one
SMILESCOC1=C(C)[C@H]2CC(=O)[C@H]1CC2(C)C
InChIInChI=1S/C12H18O2/c1-7-9-5-10(13)8(11(7)14-4)6-12(9,2)3/h8-9H,5-6H2,1-4H3/t8-,9-/m1/s1
InChIKeyYBTYIYNNVHHXFR-RKDXNWHRSA-N
MW194.27 g/mol
LogP2.54
Rot. Bonds1

About (1S,4S)-6-methoxy-5,8,8-trimethylbicyclo[2.2.2]oct-5-en-2-one

(1S,4S)-6-methoxy-5,8,8-trimethylbicyclo[2.2.2]oct-5-en-2-one (PubChem CID 98164965) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (1S,4S)-6-methoxy-5,8,8-trimethylbicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name(1S,4S)-6-methoxy-5,8,8-trimethylbicyclo[2.2.2]oct-5-en-2-one
PubChem CID98164965
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(1S,4S)-6-methoxy-5,8,8-trimethylbicyclo[2.2.2]oct-5-en-2-one
SMILESCOC1=C(C)[C@H]2CC(=O)[C@H]1CC2(C)C
InChIInChI=1S/C12H18O2/c1-7-9-5-10(13)8(11(7)14-4)6-12(9,2)3/h8-9H,5-6H2,1-4H3/t8-,9-/m1/s1
InChIKeyYBTYIYNNVHHXFR-RKDXNWHRSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-4-hydroxy-3-methoxy-2,6,6-trimethylcyclohex-2-en-1-one
CID 58913849
2-methoxy-4-sulfanylcyclopent-2-en-1-one
CID 18736371
2-ethyl-3-[(4-methoxyphenyl)methoxy]-2-methylcyclobutan-1-one
CID 66367851
(1R,4R)-8,8-dimethylbicyclo[2.2.2]oct-5-en-2-one
CID 10678411
4-hydroxy-3-methoxy-2-methylcyclopent-2-en-1-one
CID 4083064
9-methyl-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxylic acid
CID 58930780
5,6-dimethylbicyclo[2.2.2]oct-5-en-2-one
CID 86064761
cis-(2S,5S)-5-ethyl-2,4,4-trimethylcyclohexan-1-one
CID 131107477
2-(2,2-dimethylcyclopropyl)pyrimidine-5-carbaldehyde
CID 107924164
2-(2,2-dimethylcyclopropyl)-3-methylcyclopent-2-en-1-one;methoxyethane
CID 176943947
4-methoxy-3-methylbicyclo[3.1.0]hex-3-en-2-one
CID 15103017
2-ethyl-3-(4-methoxyphenyl)-2-methylcyclobutan-1-one
CID 81416060

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-6-methoxy-5,8,8-trimethylbicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of (1S,4S)-6-methoxy-5,8,8-trimethylbicyclo[2.2.2]oct-5-en-2-one (CID 98164965) is (1S,4S)-6-methoxy-5,8,8-trimethylbicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for (1S,4S)-6-methoxy-5,8,8-trimethylbicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for (1S,4S)-6-methoxy-5,8,8-trimethylbicyclo[2.2.2]oct-5-en-2-one is COC1=C(C)[C@H]2CC(=O)[C@H]1CC2(C)C.
What is the InChIKey of (1S,4S)-6-methoxy-5,8,8-trimethylbicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is YBTYIYNNVHHXFR-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H18O2/c1-7-9-5-10(13)8(11(7)14-4)6-12(9,2)3/h8-9H,5-6H2,1-4H3/t8-,9-/m1/s1.
What are the key properties of (1S,4S)-6-methoxy-5,8,8-trimethylbicyclo[2.2.2]oct-5-en-2-one?
(1S,4S)-6-methoxy-5,8,8-trimethylbicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 194.27 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-6-methoxy-5,8,8-trimethylbicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 98164965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).