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

C12H16O2 — CID 11106200

IUPAC(1S,3R,4S)-1-methoxy-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one
SMILESC=CC[C@H]1C(=O)[C@@]2(OC)C=C[C@@H]1CC2
InChIInChI=1S/C12H16O2/c1-3-4-10-9-5-7-12(14-2,8-6-9)11(10)13/h3,5,7,9-10H,1,4,6,8H2,2H3/t9-,10-,12-/m1/s1
InChIKeyCHLHQIVNNVPNPB-CKYFFXLPSA-N
MW192.26 g/mol
LogP2.11
Rot. Bonds3

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

(1S,3R,4S)-1-methoxy-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one (PubChem CID 11106200) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (1S,3R,4S)-1-methoxy-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name(1S,3R,4S)-1-methoxy-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one
PubChem CID11106200
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(1S,3R,4S)-1-methoxy-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one
SMILESC=CC[C@H]1C(=O)[C@@]2(OC)C=C[C@@H]1CC2
InChIInChI=1S/C12H16O2/c1-3-4-10-9-5-7-12(14-2,8-6-9)11(10)13/h3,5,7,9-10H,1,4,6,8H2,2H3/t9-,10-,12-/m1/s1
InChIKeyCHLHQIVNNVPNPB-CKYFFXLPSA-N
XLogP2.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3R,4S)-1-methoxy-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one with MolForge

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Related Compounds

(1S,3S,4R,8R)-8-methoxy-1,8-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one
CID 45097676
1,3-bis(prop-2-enyl)bicyclo[2.2.1]heptan-2-one
CID 123772845
(4R,5S)-4-hydroxy-5-prop-2-enylcyclopent-2-en-1-one
CID 58012719
(3S)-3-ethyl-2-prop-2-enylcyclohexan-1-one
CID 91162357
1-methyl-3,4-bis(prop-2-enyl)pyrrolidine-2,5-dione
CID 155096687
(2R)-1-methoxy-2-prop-2-enylbicyclo[2.2.2]octane
CID 94035038
4-tert-butyl-5-prop-2-enylcyclopent-2-en-1-one
CID 130030323
5-ethenyl-4,4-dimethoxycyclohex-2-en-1-one
CID 14400674
2-prop-2-enylcyclopent-4-ene-1,3-dione
CID 12877518
1-methyl-4-prop-2-enyl-3,4-dihydropyridin-2-one
CID 102398243
(4S)-4-prop-2-enylcyclohex-2-en-1-one
CID 93148193
(2R)-5,5-dimethyl-2-prop-2-enylpiperidine
CID 11321066

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-1-methoxy-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of (1S,3R,4S)-1-methoxy-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one (CID 11106200) is (1S,3R,4S)-1-methoxy-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for (1S,3R,4S)-1-methoxy-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for (1S,3R,4S)-1-methoxy-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one is C=CC[C@H]1C(=O)[C@@]2(OC)C=C[C@@H]1CC2.
What is the InChIKey of (1S,3R,4S)-1-methoxy-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is CHLHQIVNNVPNPB-CKYFFXLPSA-N. The full InChI is InChI=1S/C12H16O2/c1-3-4-10-9-5-7-12(14-2,8-6-9)11(10)13/h3,5,7,9-10H,1,4,6,8H2,2H3/t9-,10-,12-/m1/s1.
What are the key properties of (1S,3R,4S)-1-methoxy-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one?
(1S,3R,4S)-1-methoxy-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 192.26 g/mol, XLogP of 2.11, 3 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-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 11106200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).