[(1S,8R)-4,5-dibromo-9-(hydroxymethyl)-9-bicyclo[6.1.0]nonanyl]methanol

C11H18Br2O2 — CID 89428104

IUPAC[(1S,8R)-4,5-dibromo-9-(hydroxymethyl)-9-bicyclo[6.1.0]nonanyl]methanol
SMILESOCC1(CO)[C@@H]2CCC(Br)C(Br)CC[C@@H]21
InChIInChI=1S/C11H18Br2O2/c12-9-3-1-7-8(2-4-10(9)13)11(7,5-14)6-15/h7-10,14-15H,1-6H2/t7-,8+,9?,10?
InChIKeyCSEJIBCECFLAQU-BQKDNTBBSA-N
MW342.07 g/mol
LogP2.30
Rot. Bonds2

About [(1S,8R)-4,5-dibromo-9-(hydroxymethyl)-9-bicyclo[6.1.0]nonanyl]methanol

[(1S,8R)-4,5-dibromo-9-(hydroxymethyl)-9-bicyclo[6.1.0]nonanyl]methanol (PubChem CID 89428104) has the molecular formula C11H18Br2O2 and a molecular weight of 342.07 g/mol. Its IUPAC name is [(1S,8R)-4,5-dibromo-9-(hydroxymethyl)-9-bicyclo[6.1.0]nonanyl]methanol.

Molecular Properties

Compound Name[(1S,8R)-4,5-dibromo-9-(hydroxymethyl)-9-bicyclo[6.1.0]nonanyl]methanol
PubChem CID89428104
Molecular FormulaC11H18Br2O2
Molecular Weight342.07 g/mol
Exact Mass339.97
IUPAC Name[(1S,8R)-4,5-dibromo-9-(hydroxymethyl)-9-bicyclo[6.1.0]nonanyl]methanol
SMILESOCC1(CO)[C@@H]2CCC(Br)C(Br)CC[C@@H]21
InChIInChI=1S/C11H18Br2O2/c12-9-3-1-7-8(2-4-10(9)13)11(7,5-14)6-15/h7-10,14-15H,1-6H2/t7-,8+,9?,10?
InChIKeyCSEJIBCECFLAQU-BQKDNTBBSA-N
XLogP2.30
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.07
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1S,8R)-4,5-dibromo-9-(hydroxymethyl)-9-bicyclo[6.1.0]nonanyl]methanol 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,8R)-4,5-dibromo-9-(hydroxymethyl)-9-bicyclo[6.1.0]nonanyl]methanol?
The IUPAC name of [(1S,8R)-4,5-dibromo-9-(hydroxymethyl)-9-bicyclo[6.1.0]nonanyl]methanol (CID 89428104) is [(1S,8R)-4,5-dibromo-9-(hydroxymethyl)-9-bicyclo[6.1.0]nonanyl]methanol.
What is the SMILES notation for [(1S,8R)-4,5-dibromo-9-(hydroxymethyl)-9-bicyclo[6.1.0]nonanyl]methanol?
The canonical SMILES for [(1S,8R)-4,5-dibromo-9-(hydroxymethyl)-9-bicyclo[6.1.0]nonanyl]methanol is OCC1(CO)[C@@H]2CCC(Br)C(Br)CC[C@@H]21.
What is the InChIKey of [(1S,8R)-4,5-dibromo-9-(hydroxymethyl)-9-bicyclo[6.1.0]nonanyl]methanol?
The InChIKey is CSEJIBCECFLAQU-BQKDNTBBSA-N. The full InChI is InChI=1S/C11H18Br2O2/c12-9-3-1-7-8(2-4-10(9)13)11(7,5-14)6-15/h7-10,14-15H,1-6H2/t7-,8+,9?,10?.
What are the key properties of [(1S,8R)-4,5-dibromo-9-(hydroxymethyl)-9-bicyclo[6.1.0]nonanyl]methanol?
[(1S,8R)-4,5-dibromo-9-(hydroxymethyl)-9-bicyclo[6.1.0]nonanyl]methanol has a molecular weight of 342.07 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8R)-4,5-dibromo-9-(hydroxymethyl)-9-bicyclo[6.1.0]nonanyl]methanol is sourced from PubChem (CID 89428104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).