(1S,3S,4S,6R)-4,7,7-tribromo-1,6-dimethylbicyclo[4.1.0]heptan-3-ol

C9H13Br3O — CID 100895585

IUPAC(1S,3S,4S,6R)-4,7,7-tribromo-1,6-dimethylbicyclo[4.1.0]heptan-3-ol
SMILESC[C@@]12C[C@H](Br)[C@@H](O)C[C@]1(C)C2(Br)Br
InChIInChI=1S/C9H13Br3O/c1-7-3-5(10)6(13)4-8(7,2)9(7,11)12/h5-6,13H,3-4H2,1-2H3/t5-,6-,7+,8-/m0/s1
InChIKeyUNNVKMAHOLSSIG-HSNKUXOKSA-N
MW376.91 g/mol
LogP3.42
Rot. Bonds

About (1S,3S,4S,6R)-4,7,7-tribromo-1,6-dimethylbicyclo[4.1.0]heptan-3-ol

(1S,3S,4S,6R)-4,7,7-tribromo-1,6-dimethylbicyclo[4.1.0]heptan-3-ol (PubChem CID 100895585) has the molecular formula C9H13Br3O and a molecular weight of 376.91 g/mol. Its IUPAC name is (1S,3S,4S,6R)-4,7,7-tribromo-1,6-dimethylbicyclo[4.1.0]heptan-3-ol.

Molecular Properties

Compound Name(1S,3S,4S,6R)-4,7,7-tribromo-1,6-dimethylbicyclo[4.1.0]heptan-3-ol
PubChem CID100895585
Molecular FormulaC9H13Br3O
Molecular Weight376.91 g/mol
Exact Mass373.85
IUPAC Name(1S,3S,4S,6R)-4,7,7-tribromo-1,6-dimethylbicyclo[4.1.0]heptan-3-ol
SMILESC[C@@]12C[C@H](Br)[C@@H](O)C[C@]1(C)C2(Br)Br
InChIInChI=1S/C9H13Br3O/c1-7-3-5(10)6(13)4-8(7,2)9(7,11)12/h5-6,13H,3-4H2,1-2H3/t5-,6-,7+,8-/m0/s1
InChIKeyUNNVKMAHOLSSIG-HSNKUXOKSA-N
XLogP3.42
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,6R)-4,7,7-tribromo-1,6-dimethylbicyclo[4.1.0]heptan-3-ol?
The IUPAC name of (1S,3S,4S,6R)-4,7,7-tribromo-1,6-dimethylbicyclo[4.1.0]heptan-3-ol (CID 100895585) is (1S,3S,4S,6R)-4,7,7-tribromo-1,6-dimethylbicyclo[4.1.0]heptan-3-ol.
What is the SMILES notation for (1S,3S,4S,6R)-4,7,7-tribromo-1,6-dimethylbicyclo[4.1.0]heptan-3-ol?
The canonical SMILES for (1S,3S,4S,6R)-4,7,7-tribromo-1,6-dimethylbicyclo[4.1.0]heptan-3-ol is C[C@@]12C[C@H](Br)[C@@H](O)C[C@]1(C)C2(Br)Br.
What is the InChIKey of (1S,3S,4S,6R)-4,7,7-tribromo-1,6-dimethylbicyclo[4.1.0]heptan-3-ol?
The InChIKey is UNNVKMAHOLSSIG-HSNKUXOKSA-N. The full InChI is InChI=1S/C9H13Br3O/c1-7-3-5(10)6(13)4-8(7,2)9(7,11)12/h5-6,13H,3-4H2,1-2H3/t5-,6-,7+,8-/m0/s1.
What are the key properties of (1S,3S,4S,6R)-4,7,7-tribromo-1,6-dimethylbicyclo[4.1.0]heptan-3-ol?
(1S,3S,4S,6R)-4,7,7-tribromo-1,6-dimethylbicyclo[4.1.0]heptan-3-ol has a molecular weight of 376.91 g/mol, XLogP of 3.42, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,6R)-4,7,7-tribromo-1,6-dimethylbicyclo[4.1.0]heptan-3-ol is sourced from PubChem (CID 100895585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).