(1S,4S,8R)-8-methoxy-1,8-dimethyl-6-(2-methylpropyl)bicyclo[2.2.2]oct-5-en-2-one

C15H24O2 — CID 11322327

IUPAC(1S,4S,8R)-8-methoxy-1,8-dimethyl-6-(2-methylpropyl)bicyclo[2.2.2]oct-5-en-2-one
SMILESCO[C@]1(C)C[C@]2(C)C(=O)C[C@H]1C=C2CC(C)C
InChIInChI=1S/C15H24O2/c1-10(2)6-11-7-12-8-13(16)14(11,3)9-15(12,4)17-5/h7,10,12H,6,8-9H2,1-5H3/t12-,14+,15-/m1/s1
InChIKeyKJETWJMXGBFWMI-VHDGCEQUSA-N
MW236.35 g/mol
LogP3.36
Rot. Bonds3

About (1S,4S,8R)-8-methoxy-1,8-dimethyl-6-(2-methylpropyl)bicyclo[2.2.2]oct-5-en-2-one

(1S,4S,8R)-8-methoxy-1,8-dimethyl-6-(2-methylpropyl)bicyclo[2.2.2]oct-5-en-2-one (PubChem CID 11322327) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (1S,4S,8R)-8-methoxy-1,8-dimethyl-6-(2-methylpropyl)bicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name(1S,4S,8R)-8-methoxy-1,8-dimethyl-6-(2-methylpropyl)bicyclo[2.2.2]oct-5-en-2-one
PubChem CID11322327
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(1S,4S,8R)-8-methoxy-1,8-dimethyl-6-(2-methylpropyl)bicyclo[2.2.2]oct-5-en-2-one
SMILESCO[C@]1(C)C[C@]2(C)C(=O)C[C@H]1C=C2CC(C)C
InChIInChI=1S/C15H24O2/c1-10(2)6-11-7-12-8-13(16)14(11,3)9-15(12,4)17-5/h7,10,12H,6,8-9H2,1-5H3/t12-,14+,15-/m1/s1
InChIKeyKJETWJMXGBFWMI-VHDGCEQUSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,4S,8R)-8-methoxy-1,8-dimethyl-6-(2-methylpropyl)bicyclo[2.2.2]oct-5-en-2-one with MolForge

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Related Compounds

(4aR,5S,8R,8aR)-8-methoxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
CID 11379715
(4aR,5S,8S,8aS)-8-methoxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
CID 11357159
8-Methoxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
CID 72815139
(4aS,5S,8S,8aR)-8-methoxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
CID 162956600
(4aS,5S,8S,8aS)-8-methoxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
CID 162956601
4,8a-Dimethyl-6-(2-methyl-oxiran-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
CID 605598
1-[(1R,3R,4R,5S)-3-ethoxy-4-(4-fluorocyclohexen-1-yl)-5-methylcyclohexyl]ethanone
CID 118018282
(1S,4S,8R)-8-methoxy-1,8-dimethylbicyclo[2.2.2]oct-5-en-2-one
CID 10487616
(1S,4S,8S)-8-methoxy-1,8-dimethylbicyclo[2.2.2]oct-5-en-2-one
CID 10678938
methyl (2R,4aR,8aR)-4a,8-dimethyl-4-oxo-1,2,3,5,6,8a-hexahydronaphthalene-2-carboxylate
CID 15011523
8-Methoxy-1,8-dimethylbicyclo[2.2.2]oct-5-en-2-one
CID 15628274
Methyl 1,4,5,8-tetramethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 74407325

Frequently Asked Questions

What is the IUPAC name of (1S,4S,8R)-8-methoxy-1,8-dimethyl-6-(2-methylpropyl)bicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of (1S,4S,8R)-8-methoxy-1,8-dimethyl-6-(2-methylpropyl)bicyclo[2.2.2]oct-5-en-2-one (CID 11322327) is (1S,4S,8R)-8-methoxy-1,8-dimethyl-6-(2-methylpropyl)bicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for (1S,4S,8R)-8-methoxy-1,8-dimethyl-6-(2-methylpropyl)bicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for (1S,4S,8R)-8-methoxy-1,8-dimethyl-6-(2-methylpropyl)bicyclo[2.2.2]oct-5-en-2-one is CO[C@]1(C)C[C@]2(C)C(=O)C[C@H]1C=C2CC(C)C.
What is the InChIKey of (1S,4S,8R)-8-methoxy-1,8-dimethyl-6-(2-methylpropyl)bicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is KJETWJMXGBFWMI-VHDGCEQUSA-N. The full InChI is InChI=1S/C15H24O2/c1-10(2)6-11-7-12-8-13(16)14(11,3)9-15(12,4)17-5/h7,10,12H,6,8-9H2,1-5H3/t12-,14+,15-/m1/s1.
What are the key properties of (1S,4S,8R)-8-methoxy-1,8-dimethyl-6-(2-methylpropyl)bicyclo[2.2.2]oct-5-en-2-one?
(1S,4S,8R)-8-methoxy-1,8-dimethyl-6-(2-methylpropyl)bicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 236.35 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,8R)-8-methoxy-1,8-dimethyl-6-(2-methylpropyl)bicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 11322327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).