(1S,4S)-1-methoxybicyclo[2.2.2]oct-5-en-2-one

C9H12O2 — CID 12614052

IUPAC(1S,4S)-1-methoxybicyclo[2.2.2]oct-5-en-2-one
SMILESCO[C@]12C=C[C@@H](CC1)CC2=O
InChIInChI=1S/C9H12O2/c1-11-9-4-2-7(3-5-9)6-8(9)10/h2,4,7H,3,5-6H2,1H3/t7-,9+/m0/s1
InChIKeyOUYWPTDADVLKIK-IONNQARKSA-N
MW152.19 g/mol
LogP1.31
Rot. Bonds1

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

(1S,4S)-1-methoxybicyclo[2.2.2]oct-5-en-2-one (PubChem CID 12614052) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (1S,4S)-1-methoxybicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name(1S,4S)-1-methoxybicyclo[2.2.2]oct-5-en-2-one
PubChem CID12614052
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(1S,4S)-1-methoxybicyclo[2.2.2]oct-5-en-2-one
SMILESCO[C@]12C=C[C@@H](CC1)CC2=O
InChIInChI=1S/C9H12O2/c1-11-9-4-2-7(3-5-9)6-8(9)10/h2,4,7H,3,5-6H2,1H3/t7-,9+/m0/s1
InChIKeyOUYWPTDADVLKIK-IONNQARKSA-N
XLogP1.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.31
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
Bicyclo[2.2.2]oct-5-en-2-one, 1,4-dimethoxy-
CID 587767
(1S,4S)-1,4-dimethoxybicyclo[2.2.2]oct-5-en-2-one
CID 11030442
1-Methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one
CID 12614044
2-Methoxy-5-methyl-2-(6-methylhept-2-en-2-yl)cyclohexan-1-one
CID 91044217
3-Ethyl-1-(1-methoxycyclohexa-2,5-dien-1-yl)heptan-1-one
CID 174719235
(1S,3S,4S)-1-methoxy-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one
CID 10856313
(1R,4S)-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one
CID 10953888

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-1-methoxybicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of (1S,4S)-1-methoxybicyclo[2.2.2]oct-5-en-2-one (CID 12614052) is (1S,4S)-1-methoxybicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for (1S,4S)-1-methoxybicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for (1S,4S)-1-methoxybicyclo[2.2.2]oct-5-en-2-one is CO[C@]12C=C[C@@H](CC1)CC2=O.
What is the InChIKey of (1S,4S)-1-methoxybicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is OUYWPTDADVLKIK-IONNQARKSA-N. The full InChI is InChI=1S/C9H12O2/c1-11-9-4-2-7(3-5-9)6-8(9)10/h2,4,7H,3,5-6H2,1H3/t7-,9+/m0/s1.
What are the key properties of (1S,4S)-1-methoxybicyclo[2.2.2]oct-5-en-2-one?
(1S,4S)-1-methoxybicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 152.19 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-1-methoxybicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 12614052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).