(1S,4S)-1-methoxy-3,3-bis(prop-2-enyl)bicyclo[2.2.2]oct-5-en-2-one

C15H20O2 — CID 10889786

IUPAC(1S,4S)-1-methoxy-3,3-bis(prop-2-enyl)bicyclo[2.2.2]oct-5-en-2-one
SMILESC=CCC1(CC=C)C(=O)[C@@]2(OC)C=C[C@@H]1CC2
InChIInChI=1S/C15H20O2/c1-4-8-14(9-5-2)12-6-10-15(17-3,11-7-12)13(14)16/h4-6,10,12H,1-2,7-9,11H2,3H3/t12-,15-/m1/s1
InChIKeyMZVRFIXOUZERMJ-IUODEOHRSA-N
MW232.32 g/mol
LogP3.06
Rot. Bonds5

About (1S,4S)-1-methoxy-3,3-bis(prop-2-enyl)bicyclo[2.2.2]oct-5-en-2-one

(1S,4S)-1-methoxy-3,3-bis(prop-2-enyl)bicyclo[2.2.2]oct-5-en-2-one (PubChem CID 10889786) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (1S,4S)-1-methoxy-3,3-bis(prop-2-enyl)bicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name(1S,4S)-1-methoxy-3,3-bis(prop-2-enyl)bicyclo[2.2.2]oct-5-en-2-one
PubChem CID10889786
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(1S,4S)-1-methoxy-3,3-bis(prop-2-enyl)bicyclo[2.2.2]oct-5-en-2-one
SMILESC=CCC1(CC=C)C(=O)[C@@]2(OC)C=C[C@@H]1CC2
InChIInChI=1S/C15H20O2/c1-4-8-14(9-5-2)12-6-10-15(17-3,11-7-12)13(14)16/h4-6,10,12H,1-2,7-9,11H2,3H3/t12-,15-/m1/s1
InChIKeyMZVRFIXOUZERMJ-IUODEOHRSA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-yl methyl ketone
CID 117251
(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
1-Methoxy-4-methylbicyclo[2.2.2]oct-5-en-2-one
CID 12614041
8-Methoxy-1,8-dimethylbicyclo[2.2.2]oct-5-en-2-one
CID 15628274
Bicyclo[2.2.2]oct-5-en-2-one, 1-methoxy-4-(2-methoxyethyl)-
CID 579769
1-Methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one
CID 12614044
7-Methoxytricyclo[5.2.2.01,5]undec-5-en-8-one
CID 14270735
3-(Cyclohexen-1-yl)-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one
CID 58587091
Cyclohexyl-(1-methoxycyclohexa-2,5-dien-1-yl)methanone;1-(1-methoxy-2-methylcyclohexa-2,5-dien-1-yl)-3,3-dimethylbutan-1-one
CID 174733602
(1R,7S)-7-methoxy-2-methyltricyclo[5.2.2.01,5]undec-5-en-8-one
CID 10058817

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-1-methoxy-3,3-bis(prop-2-enyl)bicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of (1S,4S)-1-methoxy-3,3-bis(prop-2-enyl)bicyclo[2.2.2]oct-5-en-2-one (CID 10889786) is (1S,4S)-1-methoxy-3,3-bis(prop-2-enyl)bicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for (1S,4S)-1-methoxy-3,3-bis(prop-2-enyl)bicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for (1S,4S)-1-methoxy-3,3-bis(prop-2-enyl)bicyclo[2.2.2]oct-5-en-2-one is C=CCC1(CC=C)C(=O)[C@@]2(OC)C=C[C@@H]1CC2.
What is the InChIKey of (1S,4S)-1-methoxy-3,3-bis(prop-2-enyl)bicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is MZVRFIXOUZERMJ-IUODEOHRSA-N. The full InChI is InChI=1S/C15H20O2/c1-4-8-14(9-5-2)12-6-10-15(17-3,11-7-12)13(14)16/h4-6,10,12H,1-2,7-9,11H2,3H3/t12-,15-/m1/s1.
What are the key properties of (1S,4S)-1-methoxy-3,3-bis(prop-2-enyl)bicyclo[2.2.2]oct-5-en-2-one?
(1S,4S)-1-methoxy-3,3-bis(prop-2-enyl)bicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 232.32 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-1-methoxy-3,3-bis(prop-2-enyl)bicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 10889786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).