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

C14H22O2 — CID 10955164

IUPAC(1S,2S,3S,4S)-1-methoxy-2,3-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-ol
SMILESC=CC[C@@]1(C)[C@@H]2C=C[C@@](OC)(CC2)[C@@]1(C)O
InChIInChI=1S/C14H22O2/c1-5-8-12(2)11-6-9-14(16-4,10-7-11)13(12,3)15/h5-6,9,11,15H,1,7-8,10H2,2-4H3/t11-,12+,13+,14-/m1/s1
InChIKeyPDQYGALAOALDBD-ZOBORPQBSA-N
MW222.33 g/mol
LogP2.68
Rot. Bonds3

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

(1S,2S,3S,4S)-1-methoxy-2,3-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-ol (PubChem CID 10955164) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (1S,2S,3S,4S)-1-methoxy-2,3-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-ol.

Molecular Properties

Compound Name(1S,2S,3S,4S)-1-methoxy-2,3-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-ol
PubChem CID10955164
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(1S,2S,3S,4S)-1-methoxy-2,3-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-ol
SMILESC=CC[C@@]1(C)[C@@H]2C=C[C@@](OC)(CC2)[C@@]1(C)O
InChIInChI=1S/C14H22O2/c1-5-8-12(2)11-6-9-14(16-4,10-7-11)13(12,3)15/h5-6,9,11,15H,1,7-8,10H2,2-4H3/t11-,12+,13+,14-/m1/s1
InChIKeyPDQYGALAOALDBD-ZOBORPQBSA-N
XLogP2.68
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,4S)-1-methoxy-2,3-dimethyl-3-prop-2-enylbicyclo[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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S)-1-methoxy-2,3-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-ol?
The IUPAC name of (1S,2S,3S,4S)-1-methoxy-2,3-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-ol (CID 10955164) is (1S,2S,3S,4S)-1-methoxy-2,3-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-ol.
What is the SMILES notation for (1S,2S,3S,4S)-1-methoxy-2,3-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-ol?
The canonical SMILES for (1S,2S,3S,4S)-1-methoxy-2,3-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-ol is C=CC[C@@]1(C)[C@@H]2C=C[C@@](OC)(CC2)[C@@]1(C)O.
What is the InChIKey of (1S,2S,3S,4S)-1-methoxy-2,3-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-ol?
The InChIKey is PDQYGALAOALDBD-ZOBORPQBSA-N. The full InChI is InChI=1S/C14H22O2/c1-5-8-12(2)11-6-9-14(16-4,10-7-11)13(12,3)15/h5-6,9,11,15H,1,7-8,10H2,2-4H3/t11-,12+,13+,14-/m1/s1.
What are the key properties of (1S,2S,3S,4S)-1-methoxy-2,3-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-ol?
(1S,2S,3S,4S)-1-methoxy-2,3-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-ol has a molecular weight of 222.33 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S)-1-methoxy-2,3-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-ol is sourced from PubChem (CID 10955164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).