(1S,3R,4S)-1-methoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one

C10H14O2 — CID 11126641

IUPAC(1S,3R,4S)-1-methoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one
SMILESCO[C@]12C=C[C@H](CC1)[C@@H](C)C2=O
InChIInChI=1S/C10H14O2/c1-7-8-3-5-10(12-2,6-4-8)9(7)11/h3,5,7-8H,4,6H2,1-2H3/t7-,8-,10-/m1/s1
InChIKeyFIXIKTDSDMLLDZ-NQMVMOMDSA-N
MW166.22 g/mol
LogP1.56
Rot. Bonds1

About (1S,3R,4S)-1-methoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one

(1S,3R,4S)-1-methoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one (PubChem CID 11126641) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (1S,3R,4S)-1-methoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name(1S,3R,4S)-1-methoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one
PubChem CID11126641
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(1S,3R,4S)-1-methoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one
SMILESCO[C@]12C=C[C@H](CC1)[C@@H](C)C2=O
InChIInChI=1S/C10H14O2/c1-7-8-3-5-10(12-2,6-4-8)9(7)11/h3,5,7-8H,4,6H2,1-2H3/t7-,8-,10-/m1/s1
InChIKeyFIXIKTDSDMLLDZ-NQMVMOMDSA-N
XLogP1.56
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 ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-1-methoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of (1S,3R,4S)-1-methoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one (CID 11126641) is (1S,3R,4S)-1-methoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for (1S,3R,4S)-1-methoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for (1S,3R,4S)-1-methoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one is CO[C@]12C=C[C@H](CC1)[C@@H](C)C2=O.
What is the InChIKey of (1S,3R,4S)-1-methoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is FIXIKTDSDMLLDZ-NQMVMOMDSA-N. The full InChI is InChI=1S/C10H14O2/c1-7-8-3-5-10(12-2,6-4-8)9(7)11/h3,5,7-8H,4,6H2,1-2H3/t7-,8-,10-/m1/s1.
What are the key properties of (1S,3R,4S)-1-methoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one?
(1S,3R,4S)-1-methoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 166.22 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-1-methoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 11126641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).