(1S,3S,5R,7R)-8-bromo-1,4,4-trimethyltricyclo[5.1.0.03,5]octane

C11H17Br — CID 134888977

IUPAC(1S,3S,5R,7R)-8-bromo-1,4,4-trimethyltricyclo[5.1.0.03,5]octane
SMILESCC1(C)[C@@H]2C[C@H]3C(Br)[C@@]3(C)C[C@@H]21
InChIInChI=1S/C11H17Br/c1-10(2)6-4-7-9(12)11(7,3)5-8(6)10/h6-9H,4-5H2,1-3H3/t6-,7+,8+,9?,11+/m1/s1
InChIKeyRJONBIBNKKFXPV-GRIIZMAOSA-N
MW229.16 g/mol
LogP3.45
Rot. Bonds

About (1S,3S,5R,7R)-8-bromo-1,4,4-trimethyltricyclo[5.1.0.03,5]octane

(1S,3S,5R,7R)-8-bromo-1,4,4-trimethyltricyclo[5.1.0.03,5]octane (PubChem CID 134888977) has the molecular formula C11H17Br and a molecular weight of 229.16 g/mol. Its IUPAC name is (1S,3S,5R,7R)-8-bromo-1,4,4-trimethyltricyclo[5.1.0.03,5]octane.

Molecular Properties

Compound Name(1S,3S,5R,7R)-8-bromo-1,4,4-trimethyltricyclo[5.1.0.03,5]octane
PubChem CID134888977
Molecular FormulaC11H17Br
Molecular Weight229.16 g/mol
Exact Mass228.05
IUPAC Name(1S,3S,5R,7R)-8-bromo-1,4,4-trimethyltricyclo[5.1.0.03,5]octane
SMILESCC1(C)[C@@H]2C[C@H]3C(Br)[C@@]3(C)C[C@@H]21
InChIInChI=1S/C11H17Br/c1-10(2)6-4-7-9(12)11(7,3)5-8(6)10/h6-9H,4-5H2,1-3H3/t6-,7+,8+,9?,11+/m1/s1
InChIKeyRJONBIBNKKFXPV-GRIIZMAOSA-N
XLogP3.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.16
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1S,3S,5R,7R)-8-bromo-1,4,4-trimethyltricyclo[5.1.0.03,5]octane 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,3S,5R,7R)-8-bromo-1,4,4-trimethyltricyclo[5.1.0.03,5]octane?
The IUPAC name of (1S,3S,5R,7R)-8-bromo-1,4,4-trimethyltricyclo[5.1.0.03,5]octane (CID 134888977) is (1S,3S,5R,7R)-8-bromo-1,4,4-trimethyltricyclo[5.1.0.03,5]octane.
What is the SMILES notation for (1S,3S,5R,7R)-8-bromo-1,4,4-trimethyltricyclo[5.1.0.03,5]octane?
The canonical SMILES for (1S,3S,5R,7R)-8-bromo-1,4,4-trimethyltricyclo[5.1.0.03,5]octane is CC1(C)[C@@H]2C[C@H]3C(Br)[C@@]3(C)C[C@@H]21.
What is the InChIKey of (1S,3S,5R,7R)-8-bromo-1,4,4-trimethyltricyclo[5.1.0.03,5]octane?
The InChIKey is RJONBIBNKKFXPV-GRIIZMAOSA-N. The full InChI is InChI=1S/C11H17Br/c1-10(2)6-4-7-9(12)11(7,3)5-8(6)10/h6-9H,4-5H2,1-3H3/t6-,7+,8+,9?,11+/m1/s1.
What are the key properties of (1S,3S,5R,7R)-8-bromo-1,4,4-trimethyltricyclo[5.1.0.03,5]octane?
(1S,3S,5R,7R)-8-bromo-1,4,4-trimethyltricyclo[5.1.0.03,5]octane has a molecular weight of 229.16 g/mol, XLogP of 3.45, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5R,7R)-8-bromo-1,4,4-trimethyltricyclo[5.1.0.03,5]octane is sourced from PubChem (CID 134888977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).