(1S,2S,3S,5S,6S,7R)-2-bromo-4-oxatricyclo[4.2.1.03,7]nonan-5-ol

C8H11BrO2 — CID 22840737

IUPAC(1S,2S,3S,5S,6S,7R)-2-bromo-4-oxatricyclo[4.2.1.03,7]nonan-5-ol
SMILESO[C@H]1O[C@@H]2[C@@H](Br)[C@H]3C[C@@H]2[C@@H]1C3
InChIInChI=1S/C8H11BrO2/c9-6-3-1-4-5(2-3)8(10)11-7(4)6/h3-8,10H,1-2H2/t3-,4+,5-,6-,7-,8-/m0/s1
InChIKeyZFVNRWPHFNYCCC-ZDJZFTHGSA-N
MW219.08 g/mol
LogP1.12
Rot. Bonds

About (1S,2S,3S,5S,6S,7R)-2-bromo-4-oxatricyclo[4.2.1.03,7]nonan-5-ol

(1S,2S,3S,5S,6S,7R)-2-bromo-4-oxatricyclo[4.2.1.03,7]nonan-5-ol (PubChem CID 22840737) has the molecular formula C8H11BrO2 and a molecular weight of 219.08 g/mol. Its IUPAC name is (1S,2S,3S,5S,6S,7R)-2-bromo-4-oxatricyclo[4.2.1.03,7]nonan-5-ol.

Molecular Properties

Compound Name(1S,2S,3S,5S,6S,7R)-2-bromo-4-oxatricyclo[4.2.1.03,7]nonan-5-ol
PubChem CID22840737
Molecular FormulaC8H11BrO2
Molecular Weight219.08 g/mol
Exact Mass217.99
IUPAC Name(1S,2S,3S,5S,6S,7R)-2-bromo-4-oxatricyclo[4.2.1.03,7]nonan-5-ol
SMILESO[C@H]1O[C@@H]2[C@@H](Br)[C@H]3C[C@@H]2[C@@H]1C3
InChIInChI=1S/C8H11BrO2/c9-6-3-1-4-5(2-3)8(10)11-7(4)6/h3-8,10H,1-2H2/t3-,4+,5-,6-,7-,8-/m0/s1
InChIKeyZFVNRWPHFNYCCC-ZDJZFTHGSA-N
XLogP1.12
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.08
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,5S,6S,7R)-2-bromo-4-oxatricyclo[4.2.1.03,7]nonan-5-ol with MolForge

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Related Compounds

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CID 89344035
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CID 90799758
3-bromo-5-ethenylbicyclo[2.2.1]heptan-2-ol
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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,5S,6S,7R)-2-bromo-4-oxatricyclo[4.2.1.03,7]nonan-5-ol?
The IUPAC name of (1S,2S,3S,5S,6S,7R)-2-bromo-4-oxatricyclo[4.2.1.03,7]nonan-5-ol (CID 22840737) is (1S,2S,3S,5S,6S,7R)-2-bromo-4-oxatricyclo[4.2.1.03,7]nonan-5-ol.
What is the SMILES notation for (1S,2S,3S,5S,6S,7R)-2-bromo-4-oxatricyclo[4.2.1.03,7]nonan-5-ol?
The canonical SMILES for (1S,2S,3S,5S,6S,7R)-2-bromo-4-oxatricyclo[4.2.1.03,7]nonan-5-ol is O[C@H]1O[C@@H]2[C@@H](Br)[C@H]3C[C@@H]2[C@@H]1C3.
What is the InChIKey of (1S,2S,3S,5S,6S,7R)-2-bromo-4-oxatricyclo[4.2.1.03,7]nonan-5-ol?
The InChIKey is ZFVNRWPHFNYCCC-ZDJZFTHGSA-N. The full InChI is InChI=1S/C8H11BrO2/c9-6-3-1-4-5(2-3)8(10)11-7(4)6/h3-8,10H,1-2H2/t3-,4+,5-,6-,7-,8-/m0/s1.
What are the key properties of (1S,2S,3S,5S,6S,7R)-2-bromo-4-oxatricyclo[4.2.1.03,7]nonan-5-ol?
(1S,2S,3S,5S,6S,7R)-2-bromo-4-oxatricyclo[4.2.1.03,7]nonan-5-ol has a molecular weight of 219.08 g/mol, XLogP of 1.12, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,5S,6S,7R)-2-bromo-4-oxatricyclo[4.2.1.03,7]nonan-5-ol is sourced from PubChem (CID 22840737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).