(1R,2R,6R,7S)-2-fluoro-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

C9H9FO3 — CID 89115142

IUPAC(1R,2R,6R,7S)-2-fluoro-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1CC(=O)[C@]2(F)[C@H]3CC[C@H](O3)[C@H]12
InChIInChI=1S/C9H9FO3/c10-9-6(12)3-4(11)8(9)5-1-2-7(9)13-5/h5,7-8H,1-3H2/t5-,7+,8-,9-/m0/s1
InChIKeyFZVIXMZTFQFRTC-VHKYIWFCSA-N
MW184.17 g/mol
LogP0.41
Rot. Bonds

About (1R,2R,6R,7S)-2-fluoro-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

(1R,2R,6R,7S)-2-fluoro-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 89115142) has the molecular formula C9H9FO3 and a molecular weight of 184.17 g/mol. Its IUPAC name is (1R,2R,6R,7S)-2-fluoro-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6R,7S)-2-fluoro-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID89115142
Molecular FormulaC9H9FO3
Molecular Weight184.17 g/mol
Exact Mass184.05
IUPAC Name(1R,2R,6R,7S)-2-fluoro-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1CC(=O)[C@]2(F)[C@H]3CC[C@H](O3)[C@H]12
InChIInChI=1S/C9H9FO3/c10-9-6(12)3-4(11)8(9)5-1-2-7(9)13-5/h5,7-8H,1-3H2/t5-,7+,8-,9-/m0/s1
InChIKeyFZVIXMZTFQFRTC-VHKYIWFCSA-N
XLogP0.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.17
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7S)-2-fluoro-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2R,6R,7S)-2-fluoro-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 89115142) is (1R,2R,6R,7S)-2-fluoro-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2R,6R,7S)-2-fluoro-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2R,6R,7S)-2-fluoro-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1CC(=O)[C@]2(F)[C@H]3CC[C@H](O3)[C@H]12.
What is the InChIKey of (1R,2R,6R,7S)-2-fluoro-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is FZVIXMZTFQFRTC-VHKYIWFCSA-N. The full InChI is InChI=1S/C9H9FO3/c10-9-6(12)3-4(11)8(9)5-1-2-7(9)13-5/h5,7-8H,1-3H2/t5-,7+,8-,9-/m0/s1.
What are the key properties of (1R,2R,6R,7S)-2-fluoro-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2R,6R,7S)-2-fluoro-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 184.17 g/mol, XLogP of 0.41, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7S)-2-fluoro-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 89115142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).