2-[(1S,2R,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.2]oct-5-enyl]propan-2-ol

C12H20O2 — CID 10035589

IUPAC2-[(1S,2R,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.2]oct-5-enyl]propan-2-ol
SMILESCC(C)(O)[C@H]1[C@@H](CO)[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C12H20O2/c1-12(2,14)11-9-5-3-8(4-6-9)10(11)7-13/h3,5,8-11,13-14H,4,6-7H2,1-2H3/t8-,9+,10-,11+/m0/s1
InChIKeyIRHIIUXFUBIBOU-ZRUFSTJUSA-N
MW196.29 g/mol
LogP1.58
Rot. Bonds2

About 2-[(1S,2R,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.2]oct-5-enyl]propan-2-ol

2-[(1S,2R,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.2]oct-5-enyl]propan-2-ol (PubChem CID 10035589) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 2-[(1S,2R,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.2]oct-5-enyl]propan-2-ol.

Molecular Properties

Compound Name2-[(1S,2R,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.2]oct-5-enyl]propan-2-ol
PubChem CID10035589
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name2-[(1S,2R,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.2]oct-5-enyl]propan-2-ol
SMILESCC(C)(O)[C@H]1[C@@H](CO)[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C12H20O2/c1-12(2,14)11-9-5-3-8(4-6-9)10(11)7-13/h3,5,8-11,13-14H,4,6-7H2,1-2H3/t8-,9+,10-,11+/m0/s1
InChIKeyIRHIIUXFUBIBOU-ZRUFSTJUSA-N
XLogP1.58
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(1S,2R,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.2]oct-5-enyl]propan-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 2-[(1S,2R,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.2]oct-5-enyl]propan-2-ol?
The IUPAC name of 2-[(1S,2R,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.2]oct-5-enyl]propan-2-ol (CID 10035589) is 2-[(1S,2R,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.2]oct-5-enyl]propan-2-ol.
What is the SMILES notation for 2-[(1S,2R,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.2]oct-5-enyl]propan-2-ol?
The canonical SMILES for 2-[(1S,2R,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.2]oct-5-enyl]propan-2-ol is CC(C)(O)[C@H]1[C@@H](CO)[C@H]2C=C[C@@H]1CC2.
What is the InChIKey of 2-[(1S,2R,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.2]oct-5-enyl]propan-2-ol?
The InChIKey is IRHIIUXFUBIBOU-ZRUFSTJUSA-N. The full InChI is InChI=1S/C12H20O2/c1-12(2,14)11-9-5-3-8(4-6-9)10(11)7-13/h3,5,8-11,13-14H,4,6-7H2,1-2H3/t8-,9+,10-,11+/m0/s1.
What are the key properties of 2-[(1S,2R,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.2]oct-5-enyl]propan-2-ol?
2-[(1S,2R,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.2]oct-5-enyl]propan-2-ol has a molecular weight of 196.29 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.2]oct-5-enyl]propan-2-ol is sourced from PubChem (CID 10035589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).