(1R,2R,3S,5S,6R,8R,9S,10S,11R)-7,7,11-tribromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-1-ol

C11H11Br3O — CID 124764298

IUPAC(1R,2R,3S,5S,6R,8R,9S,10S,11R)-7,7,11-tribromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-1-ol
SMILESO[C@@]12[C@@H]3[C@@H]4C[C@H]5[C@@H]([C@H]4[C@H]1Br)[C@H]2C(Br)(Br)[C@H]53
InChIInChI=1S/C11H11Br3O/c12-9-5-3-1-2-4(5)8-10(9,15)6(3)7(2)11(8,13)14/h2-9,15H,1H2/t2-,3+,4-,5-,6+,7+,8+,9+,10+/m0/s1
InChIKeyWZBOKYFPZUQGLI-CBGOFBLLSA-N
MW398.92 g/mol
LogP2.74
Rot. Bonds

About (1R,2R,3S,5S,6R,8R,9S,10S,11R)-7,7,11-tribromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-1-ol

(1R,2R,3S,5S,6R,8R,9S,10S,11R)-7,7,11-tribromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-1-ol (PubChem CID 124764298) has the molecular formula C11H11Br3O and a molecular weight of 398.92 g/mol. Its IUPAC name is (1R,2R,3S,5S,6R,8R,9S,10S,11R)-7,7,11-tribromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-1-ol.

Molecular Properties

Compound Name(1R,2R,3S,5S,6R,8R,9S,10S,11R)-7,7,11-tribromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-1-ol
PubChem CID124764298
Molecular FormulaC11H11Br3O
Molecular Weight398.92 g/mol
Exact Mass395.84
IUPAC Name(1R,2R,3S,5S,6R,8R,9S,10S,11R)-7,7,11-tribromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-1-ol
SMILESO[C@@]12[C@@H]3[C@@H]4C[C@H]5[C@@H]([C@H]4[C@H]1Br)[C@H]2C(Br)(Br)[C@H]53
InChIInChI=1S/C11H11Br3O/c12-9-5-3-1-2-4(5)8-10(9,15)6(3)7(2)11(8,13)14/h2-9,15H,1H2/t2-,3+,4-,5-,6+,7+,8+,9+,10+/m0/s1
InChIKeyWZBOKYFPZUQGLI-CBGOFBLLSA-N
XLogP2.74
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.92
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,5S,6R,8R,9S,10S,11R)-7,7,11-tribromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,5S,6R,8R,9S,10S,11R)-7,7,11-tribromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-1-ol?
The IUPAC name of (1R,2R,3S,5S,6R,8R,9S,10S,11R)-7,7,11-tribromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-1-ol (CID 124764298) is (1R,2R,3S,5S,6R,8R,9S,10S,11R)-7,7,11-tribromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-1-ol.
What is the SMILES notation for (1R,2R,3S,5S,6R,8R,9S,10S,11R)-7,7,11-tribromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-1-ol?
The canonical SMILES for (1R,2R,3S,5S,6R,8R,9S,10S,11R)-7,7,11-tribromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-1-ol is O[C@@]12[C@@H]3[C@@H]4C[C@H]5[C@@H]([C@H]4[C@H]1Br)[C@H]2C(Br)(Br)[C@H]53.
What is the InChIKey of (1R,2R,3S,5S,6R,8R,9S,10S,11R)-7,7,11-tribromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-1-ol?
The InChIKey is WZBOKYFPZUQGLI-CBGOFBLLSA-N. The full InChI is InChI=1S/C11H11Br3O/c12-9-5-3-1-2-4(5)8-10(9,15)6(3)7(2)11(8,13)14/h2-9,15H,1H2/t2-,3+,4-,5-,6+,7+,8+,9+,10+/m0/s1.
What are the key properties of (1R,2R,3S,5S,6R,8R,9S,10S,11R)-7,7,11-tribromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-1-ol?
(1R,2R,3S,5S,6R,8R,9S,10S,11R)-7,7,11-tribromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-1-ol has a molecular weight of 398.92 g/mol, XLogP of 2.74, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,5S,6R,8R,9S,10S,11R)-7,7,11-tribromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-1-ol is sourced from PubChem (CID 124764298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).