(1R,2S,3R,5S,6R,8S,9R,10R)-7,7-dibromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-1-ol

C11H12Br2O — CID 737021

IUPAC(1R,2S,3R,5S,6R,8S,9R,10R)-7,7-dibromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-1-ol
SMILESO[C@@]12C[C@@H]3[C@H]4C[C@H]5[C@@H]3[C@@H]1C(Br)(Br)[C@H]5[C@H]42
InChIInChI=1S/C11H12Br2O/c12-11(13)8-4-1-3-5-2-10(14,7(3)8)9(11)6(4)5/h3-9,14H,1-2H2/t3-,4+,5-,6+,7+,8-,9+,10-/m1/s1
InChIKeyOOJNESNZJVMXNF-ODRCUOEDSA-N
MW320.02 g/mol
LogP2.37
Rot. Bonds

About (1R,2S,3R,5S,6R,8S,9R,10R)-7,7-dibromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-1-ol

(1R,2S,3R,5S,6R,8S,9R,10R)-7,7-dibromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-1-ol (PubChem CID 737021) has the molecular formula C11H12Br2O and a molecular weight of 320.02 g/mol. Its IUPAC name is (1R,2S,3R,5S,6R,8S,9R,10R)-7,7-dibromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-1-ol.

Molecular Properties

Compound Name(1R,2S,3R,5S,6R,8S,9R,10R)-7,7-dibromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-1-ol
PubChem CID737021
Molecular FormulaC11H12Br2O
Molecular Weight320.02 g/mol
Exact Mass317.93
IUPAC Name(1R,2S,3R,5S,6R,8S,9R,10R)-7,7-dibromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-1-ol
SMILESO[C@@]12C[C@@H]3[C@H]4C[C@H]5[C@@H]3[C@@H]1C(Br)(Br)[C@H]5[C@H]42
InChIInChI=1S/C11H12Br2O/c12-11(13)8-4-1-3-5-2-10(14,7(3)8)9(11)6(4)5/h3-9,14H,1-2H2/t3-,4+,5-,6+,7+,8-,9+,10-/m1/s1
InChIKeyOOJNESNZJVMXNF-ODRCUOEDSA-N
XLogP2.37
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.02
LogP ≤ 52.37
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 (1R,2S,3R,5S,6R,8S,9R,10R)-7,7-dibromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-1-ol?
The IUPAC name of (1R,2S,3R,5S,6R,8S,9R,10R)-7,7-dibromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-1-ol (CID 737021) is (1R,2S,3R,5S,6R,8S,9R,10R)-7,7-dibromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-1-ol.
What is the SMILES notation for (1R,2S,3R,5S,6R,8S,9R,10R)-7,7-dibromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-1-ol?
The canonical SMILES for (1R,2S,3R,5S,6R,8S,9R,10R)-7,7-dibromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-1-ol is O[C@@]12C[C@@H]3[C@H]4C[C@H]5[C@@H]3[C@@H]1C(Br)(Br)[C@H]5[C@H]42.
What is the InChIKey of (1R,2S,3R,5S,6R,8S,9R,10R)-7,7-dibromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-1-ol?
The InChIKey is OOJNESNZJVMXNF-ODRCUOEDSA-N. The full InChI is InChI=1S/C11H12Br2O/c12-11(13)8-4-1-3-5-2-10(14,7(3)8)9(11)6(4)5/h3-9,14H,1-2H2/t3-,4+,5-,6+,7+,8-,9+,10-/m1/s1.
What are the key properties of (1R,2S,3R,5S,6R,8S,9R,10R)-7,7-dibromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-1-ol?
(1R,2S,3R,5S,6R,8S,9R,10R)-7,7-dibromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-1-ol has a molecular weight of 320.02 g/mol, XLogP of 2.37, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5S,6R,8S,9R,10R)-7,7-dibromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-1-ol is sourced from PubChem (CID 737021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).