(1R,2S,4S)-2-ethenyl-1-methoxybicyclo[2.2.2]oct-5-en-2-ol

C11H16O2 — CID 134894492

IUPAC(1R,2S,4S)-2-ethenyl-1-methoxybicyclo[2.2.2]oct-5-en-2-ol
SMILESC=C[C@@]1(O)C[C@H]2C=C[C@]1(OC)CC2
InChIInChI=1S/C11H16O2/c1-3-10(12)8-9-4-6-11(10,13-2)7-5-9/h3-4,6,9,12H,1,5,7-8H2,2H3/t9-,10+,11-/m0/s1
InChIKeyQSEGOEOTMKBDLP-AXFHLTTASA-N
MW180.25 g/mol
LogP1.66
Rot. Bonds2

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

(1R,2S,4S)-2-ethenyl-1-methoxybicyclo[2.2.2]oct-5-en-2-ol (PubChem CID 134894492) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (1R,2S,4S)-2-ethenyl-1-methoxybicyclo[2.2.2]oct-5-en-2-ol.

Molecular Properties

Compound Name(1R,2S,4S)-2-ethenyl-1-methoxybicyclo[2.2.2]oct-5-en-2-ol
PubChem CID134894492
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(1R,2S,4S)-2-ethenyl-1-methoxybicyclo[2.2.2]oct-5-en-2-ol
SMILESC=C[C@@]1(O)C[C@H]2C=C[C@]1(OC)CC2
InChIInChI=1S/C11H16O2/c1-3-10(12)8-9-4-6-11(10,13-2)7-5-9/h3-4,6,9,12H,1,5,7-8H2,2H3/t9-,10+,11-/m0/s1
InChIKeyQSEGOEOTMKBDLP-AXFHLTTASA-N
XLogP1.66
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2S,4S)-2-ethenyl-1-methoxybicyclo[2.2.2]oct-5-en-2-ol 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

(1R,2R,5S)-2-[(3R)-3-hydroxybut-1-enyl]-1,3,3,5-tetramethylcyclohexane-1,2-diol
CID 162896512
(1R,2R,5S)-2-[(E,3R)-3-hydroxybut-1-enyl]-1,3,3,5-tetramethylcyclohexane-1,2-diol
CID 163190342
1-Methoxy-3,3-dimethylbicyclo[2.2.2]oct-5-en-2-ol
CID 377224
1-Methoxy-2,4-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-ol
CID 72755829
5,6-Diethyl-1-methoxybicyclo[2.2.2]oct-2-ene
CID 59942166
1,2,3-Trimethyl-3,4,4a,5,6,7-hexahydronaphthalene-1,2-diol
CID 175519434
(1R,7S,8S)-7-methoxy-2,8-dimethyltricyclo[5.2.2.01,5]undec-5-en-8-ol
CID 10104979
(1R,7S,8R)-7-methoxy-2,8-dimethyltricyclo[5.2.2.01,5]undec-5-en-8-ol
CID 10398652
(1R,2S,6S,7R)-7-methoxy-9-methylidenetricyclo[5.2.2.02,6]undeca-4,10-dien-8-ol
CID 10512393
(1S,4S)-1-methoxy-4,5-dimethyl-3-methylidenebicyclo[2.2.2]oct-5-en-2-ol
CID 10867209
(1S,2S,3S,4S)-1-methoxy-2,3-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-ol
CID 10955164
(1S,2R,3S,4S)-1-methoxy-2,3-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-ol
CID 11009559

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-2-ethenyl-1-methoxybicyclo[2.2.2]oct-5-en-2-ol?
The IUPAC name of (1R,2S,4S)-2-ethenyl-1-methoxybicyclo[2.2.2]oct-5-en-2-ol (CID 134894492) is (1R,2S,4S)-2-ethenyl-1-methoxybicyclo[2.2.2]oct-5-en-2-ol.
What is the SMILES notation for (1R,2S,4S)-2-ethenyl-1-methoxybicyclo[2.2.2]oct-5-en-2-ol?
The canonical SMILES for (1R,2S,4S)-2-ethenyl-1-methoxybicyclo[2.2.2]oct-5-en-2-ol is C=C[C@@]1(O)C[C@H]2C=C[C@]1(OC)CC2.
What is the InChIKey of (1R,2S,4S)-2-ethenyl-1-methoxybicyclo[2.2.2]oct-5-en-2-ol?
The InChIKey is QSEGOEOTMKBDLP-AXFHLTTASA-N. The full InChI is InChI=1S/C11H16O2/c1-3-10(12)8-9-4-6-11(10,13-2)7-5-9/h3-4,6,9,12H,1,5,7-8H2,2H3/t9-,10+,11-/m0/s1.
What are the key properties of (1R,2S,4S)-2-ethenyl-1-methoxybicyclo[2.2.2]oct-5-en-2-ol?
(1R,2S,4S)-2-ethenyl-1-methoxybicyclo[2.2.2]oct-5-en-2-ol has a molecular weight of 180.25 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-2-ethenyl-1-methoxybicyclo[2.2.2]oct-5-en-2-ol is sourced from PubChem (CID 134894492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).