(1R,4S)-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one

C10H14O2 — CID 10953888

IUPAC(1R,4S)-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one
SMILESCO[C@@]12C=C(C)[C@@H](CC1)CC2=O
InChIInChI=1S/C10H14O2/c1-7-6-10(12-2)4-3-8(7)5-9(10)11/h6,8H,3-5H2,1-2H3/t8-,10+/m0/s1
InChIKeyZMSBZAUFTDYOEH-WCBMZHEXSA-N
MW166.22 g/mol
LogP1.70
Rot. Bonds1

About (1R,4S)-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one

(1R,4S)-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one (PubChem CID 10953888) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (1R,4S)-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name(1R,4S)-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one
PubChem CID10953888
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(1R,4S)-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one
SMILESCO[C@@]12C=C(C)[C@@H](CC1)CC2=O
InChIInChI=1S/C10H14O2/c1-7-6-10(12-2)4-3-8(7)5-9(10)11/h6,8H,3-5H2,1-2H3/t8-,10+/m0/s1
InChIKeyZMSBZAUFTDYOEH-WCBMZHEXSA-N
XLogP1.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Methoxy-3,3-dimethylbicyclo[2.2.2]oct-5-en-2-one
CID 377227
1-Methoxybicyclo[2.2.2]oct-5-en-2-one
CID 377223
(1R,4S)-1-methoxybicyclo[2.2.2]oct-5-en-2-one
CID 11286573
1-Methoxy-4-methylbicyclo[2.2.2]oct-5-en-2-one
CID 12614041
Bicyclo[2.2.2]oct-5-en-2-one, 1-methoxy-4-(2-methoxyethyl)-
CID 579769
1-Methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one
CID 12614044
7-Methoxytricyclo[5.2.2.01,5]undec-5-en-8-one
CID 14270735
2-Methoxy-5-methyl-2-(6-methylhept-2-en-2-yl)cyclohexan-1-one
CID 91044217
1-(1-Methoxy-2-methylcyclohexa-2,5-dien-1-yl)heptan-1-one
CID 149647284
Cyclohexyl-(1-methoxy-2,5-dimethylcyclopenta-2,4-dien-1-yl)methanone
CID 151389961
1-(1-Methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)nonan-1-one
CID 151459197
1-(1-Methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)-8-methylnonan-1-one
CID 152024726

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of (1R,4S)-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one (CID 10953888) is (1R,4S)-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for (1R,4S)-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for (1R,4S)-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one is CO[C@@]12C=C(C)[C@@H](CC1)CC2=O.
What is the InChIKey of (1R,4S)-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is ZMSBZAUFTDYOEH-WCBMZHEXSA-N. The full InChI is InChI=1S/C10H14O2/c1-7-6-10(12-2)4-3-8(7)5-9(10)11/h6,8H,3-5H2,1-2H3/t8-,10+/m0/s1.
What are the key properties of (1R,4S)-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one?
(1R,4S)-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 166.22 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 10953888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).