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

C11H16O2 — CID 10678938

IUPAC(1S,4S,8S)-8-methoxy-1,8-dimethylbicyclo[2.2.2]oct-5-en-2-one
SMILESCO[C@@]1(C)C[C@@]2(C)C=C[C@@H]1CC2=O
InChIInChI=1S/C11H16O2/c1-10-5-4-8(6-9(10)12)11(2,7-10)13-3/h4-5,8H,6-7H2,1-3H3/t8-,10-,11+/m1/s1
InChIKeyHJTOFIYLGAPDET-IEBDPFPHSA-N
MW180.25 g/mol
LogP1.95
Rot. Bonds1

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

(1S,4S,8S)-8-methoxy-1,8-dimethylbicyclo[2.2.2]oct-5-en-2-one (PubChem CID 10678938) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (1S,4S,8S)-8-methoxy-1,8-dimethylbicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name(1S,4S,8S)-8-methoxy-1,8-dimethylbicyclo[2.2.2]oct-5-en-2-one
PubChem CID10678938
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(1S,4S,8S)-8-methoxy-1,8-dimethylbicyclo[2.2.2]oct-5-en-2-one
SMILESCO[C@@]1(C)C[C@@]2(C)C=C[C@@H]1CC2=O
InChIInChI=1S/C11H16O2/c1-10-5-4-8(6-9(10)12)11(2,7-10)13-3/h4-5,8H,6-7H2,1-3H3/t8-,10-,11+/m1/s1
InChIKeyHJTOFIYLGAPDET-IEBDPFPHSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.95
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

(1S,4S,8R)-8-methoxy-1,8-dimethylbicyclo[2.2.2]oct-5-en-2-one
CID 10487616
(1R,3S,7S,8S)-3-hydroxy-8-methyltricyclo[5.3.1.03,8]undec-5-en-2-one
CID 11206314
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
methyl (2S,8R)-2,8-dimethyl-7-oxo-8-(2-oxopropyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 135041940
methyl (2S)-2,8-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 135042390
(1S,4R,5R)-5-methoxy-1,5-dimethyl-7-methylidenebicyclo[2.2.2]octan-2-one
CID 10797897
methyl (2R,4aR,8aS)-4a-methyl-4-oxo-1,2,3,5,6,8a-hexahydronaphthalene-2-carboxylate
CID 15011527
methyl (2S,4aR,8aS)-4a-methyl-4-oxo-1,2,3,5,6,8a-hexahydronaphthalene-2-carboxylate
CID 21587841
1,2,3,4,4a,5,6,8a-Octahydro-2-oxo-4a-trimethylsilyloxy-5,5,8a-trimethyl-1,6-methanonaphthalene
CID 20541496
1,2,3,4,4a,5,6,8a-Octahydro-2-oxo-4a-hydroxy-5,5,8a-trimethyl-1,6-methanonaphthalene
CID 20541499
9-Methoxy-7,9-dimethylbicyclo[3.3.1]non-6-en-3-one
CID 21839646

Frequently Asked Questions

What is the IUPAC name of (1S,4S,8S)-8-methoxy-1,8-dimethylbicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of (1S,4S,8S)-8-methoxy-1,8-dimethylbicyclo[2.2.2]oct-5-en-2-one (CID 10678938) is (1S,4S,8S)-8-methoxy-1,8-dimethylbicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for (1S,4S,8S)-8-methoxy-1,8-dimethylbicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for (1S,4S,8S)-8-methoxy-1,8-dimethylbicyclo[2.2.2]oct-5-en-2-one is CO[C@@]1(C)C[C@@]2(C)C=C[C@@H]1CC2=O.
What is the InChIKey of (1S,4S,8S)-8-methoxy-1,8-dimethylbicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is HJTOFIYLGAPDET-IEBDPFPHSA-N. The full InChI is InChI=1S/C11H16O2/c1-10-5-4-8(6-9(10)12)11(2,7-10)13-3/h4-5,8H,6-7H2,1-3H3/t8-,10-,11+/m1/s1.
What are the key properties of (1S,4S,8S)-8-methoxy-1,8-dimethylbicyclo[2.2.2]oct-5-en-2-one?
(1S,4S,8S)-8-methoxy-1,8-dimethylbicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 180.25 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,8S)-8-methoxy-1,8-dimethylbicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 10678938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).