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

C11H12Br2O — CID 2316192

IUPAC(1S,2R,3R,5R,6S,7S,8R,9R,10S,11R)-7,11-dibromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-1-ol
SMILESO[C@@]12[C@@H]3[C@@H](Br)[C@H]4[C@@H]5C[C@@H]([C@@H]([C@@H]53)[C@H]1Br)[C@H]42
InChIInChI=1S/C11H12Br2O/c12-9-6-2-1-3-5-4(2)8(9)11(14,7(3)6)10(5)13/h2-10,14H,1H2/t2-,3+,4-,5+,6+,7-,8+,9+,10-,11+/m1/s1
InChIKeyNTSSKTSJOQWIIC-QBPWMKHJSA-N
MW320.02 g/mol
LogP2.02
Rot. Bonds

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

(1S,2R,3R,5R,6S,7S,8R,9R,10S,11R)-7,11-dibromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-1-ol (PubChem CID 2316192) has the molecular formula C11H12Br2O and a molecular weight of 320.02 g/mol. Its IUPAC name is (1S,2R,3R,5R,6S,7S,8R,9R,10S,11R)-7,11-dibromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-1-ol.

Molecular Properties

Compound Name(1S,2R,3R,5R,6S,7S,8R,9R,10S,11R)-7,11-dibromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-1-ol
PubChem CID2316192
Molecular FormulaC11H12Br2O
Molecular Weight320.02 g/mol
Exact Mass317.93
IUPAC Name(1S,2R,3R,5R,6S,7S,8R,9R,10S,11R)-7,11-dibromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-1-ol
SMILESO[C@@]12[C@@H]3[C@@H](Br)[C@H]4[C@@H]5C[C@@H]([C@@H]([C@@H]53)[C@H]1Br)[C@H]42
InChIInChI=1S/C11H12Br2O/c12-9-6-2-1-3-5-4(2)8(9)11(14,7(3)6)10(5)13/h2-10,14H,1H2/t2-,3+,4-,5+,6+,7-,8+,9+,10-,11+/m1/s1
InChIKeyNTSSKTSJOQWIIC-QBPWMKHJSA-N
XLogP2.02
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 ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,5R,6S,7S,8R,9R,10S,11R)-7,11-dibromopentacyclo[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 (1S,2R,3R,5R,6S,7S,8R,9R,10S,11R)-7,11-dibromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-1-ol?
The IUPAC name of (1S,2R,3R,5R,6S,7S,8R,9R,10S,11R)-7,11-dibromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-1-ol (CID 2316192) is (1S,2R,3R,5R,6S,7S,8R,9R,10S,11R)-7,11-dibromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-1-ol.
What is the SMILES notation for (1S,2R,3R,5R,6S,7S,8R,9R,10S,11R)-7,11-dibromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-1-ol?
The canonical SMILES for (1S,2R,3R,5R,6S,7S,8R,9R,10S,11R)-7,11-dibromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-1-ol is O[C@@]12[C@@H]3[C@@H](Br)[C@H]4[C@@H]5C[C@@H]([C@@H]([C@@H]53)[C@H]1Br)[C@H]42.
What is the InChIKey of (1S,2R,3R,5R,6S,7S,8R,9R,10S,11R)-7,11-dibromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-1-ol?
The InChIKey is NTSSKTSJOQWIIC-QBPWMKHJSA-N. The full InChI is InChI=1S/C11H12Br2O/c12-9-6-2-1-3-5-4(2)8(9)11(14,7(3)6)10(5)13/h2-10,14H,1H2/t2-,3+,4-,5+,6+,7-,8+,9+,10-,11+/m1/s1.
What are the key properties of (1S,2R,3R,5R,6S,7S,8R,9R,10S,11R)-7,11-dibromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-1-ol?
(1S,2R,3R,5R,6S,7S,8R,9R,10S,11R)-7,11-dibromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-1-ol has a molecular weight of 320.02 g/mol, XLogP of 2.02, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R,6S,7S,8R,9R,10S,11R)-7,11-dibromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-1-ol is sourced from PubChem (CID 2316192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).