(1R,2S,6S,7R,8R,9S)-8,9-dibromo-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione

C9H8Br2O3 — CID 98064195

IUPAC(1R,2S,6S,7R,8R,9S)-8,9-dibromo-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1OC(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]12
InChIInChI=1S/C9H8Br2O3/c10-6-2-1-3(7(6)11)5-4(2)8(12)14-9(5)13/h2-7H,1H2/t2-,3-,4-,5-,6-,7+/m1/s1
InChIKeyHHFFMUZIOYHTFC-XLCKTPMPSA-N
MW323.97 g/mol
LogP1.48
Rot. Bonds

About (1R,2S,6S,7R,8R,9S)-8,9-dibromo-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione

(1R,2S,6S,7R,8R,9S)-8,9-dibromo-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 98064195) has the molecular formula C9H8Br2O3 and a molecular weight of 323.97 g/mol. Its IUPAC name is (1R,2S,6S,7R,8R,9S)-8,9-dibromo-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R,8R,9S)-8,9-dibromo-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID98064195
Molecular FormulaC9H8Br2O3
Molecular Weight323.97 g/mol
Exact Mass321.88
IUPAC Name(1R,2S,6S,7R,8R,9S)-8,9-dibromo-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1OC(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]12
InChIInChI=1S/C9H8Br2O3/c10-6-2-1-3(7(6)11)5-4(2)8(12)14-9(5)13/h2-7H,1H2/t2-,3-,4-,5-,6-,7+/m1/s1
InChIKeyHHFFMUZIOYHTFC-XLCKTPMPSA-N
XLogP1.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.97
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1R,2S,6S,7R,8R,9S)-8,9-dibromo-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R,8R,9S)-8,9-dibromo-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2S,6S,7R,8R,9S)-8,9-dibromo-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 98064195) is (1R,2S,6S,7R,8R,9S)-8,9-dibromo-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R,8R,9S)-8,9-dibromo-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R,8R,9S)-8,9-dibromo-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1OC(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]12.
What is the InChIKey of (1R,2S,6S,7R,8R,9S)-8,9-dibromo-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is HHFFMUZIOYHTFC-XLCKTPMPSA-N. The full InChI is InChI=1S/C9H8Br2O3/c10-6-2-1-3(7(6)11)5-4(2)8(12)14-9(5)13/h2-7H,1H2/t2-,3-,4-,5-,6-,7+/m1/s1.
What are the key properties of (1R,2S,6S,7R,8R,9S)-8,9-dibromo-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2S,6S,7R,8R,9S)-8,9-dibromo-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 323.97 g/mol, XLogP of 1.48, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R,8R,9S)-8,9-dibromo-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 98064195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).