1-[(1S,3R,5S,6S)-5-fluoro-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]ethanone

C9H13FO2 — CID 10678777

IUPAC1-[(1S,3R,5S,6S)-5-fluoro-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]ethanone
SMILESCC(=O)[C@@H]1C[C@@H]2O[C@]2(C)[C@@H](F)C1
InChIInChI=1S/C9H13FO2/c1-5(11)6-3-7(10)9(2)8(4-6)12-9/h6-8H,3-4H2,1-2H3/t6-,7-,8-,9+/m0/s1
InChIKeyMBVZEZNQTRAAFB-XSPKLOCKSA-N
MW172.20 g/mol
LogP1.48
Rot. Bonds1

About 1-[(1S,3R,5S,6S)-5-fluoro-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]ethanone

1-[(1S,3R,5S,6S)-5-fluoro-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]ethanone (PubChem CID 10678777) has the molecular formula C9H13FO2 and a molecular weight of 172.20 g/mol. Its IUPAC name is 1-[(1S,3R,5S,6S)-5-fluoro-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,3R,5S,6S)-5-fluoro-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]ethanone
PubChem CID10678777
Molecular FormulaC9H13FO2
Molecular Weight172.20 g/mol
Exact Mass172.09
IUPAC Name1-[(1S,3R,5S,6S)-5-fluoro-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]ethanone
SMILESCC(=O)[C@@H]1C[C@@H]2O[C@]2(C)[C@@H](F)C1
InChIInChI=1S/C9H13FO2/c1-5(11)6-3-7(10)9(2)8(4-6)12-9/h6-8H,3-4H2,1-2H3/t6-,7-,8-,9+/m0/s1
InChIKeyMBVZEZNQTRAAFB-XSPKLOCKSA-N
XLogP1.48
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R,5S,6S)-5-fluoro-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]ethanone?
The IUPAC name of 1-[(1S,3R,5S,6S)-5-fluoro-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]ethanone (CID 10678777) is 1-[(1S,3R,5S,6S)-5-fluoro-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]ethanone.
What is the SMILES notation for 1-[(1S,3R,5S,6S)-5-fluoro-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]ethanone?
The canonical SMILES for 1-[(1S,3R,5S,6S)-5-fluoro-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]ethanone is CC(=O)[C@@H]1C[C@@H]2O[C@]2(C)[C@@H](F)C1.
What is the InChIKey of 1-[(1S,3R,5S,6S)-5-fluoro-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]ethanone?
The InChIKey is MBVZEZNQTRAAFB-XSPKLOCKSA-N. The full InChI is InChI=1S/C9H13FO2/c1-5(11)6-3-7(10)9(2)8(4-6)12-9/h6-8H,3-4H2,1-2H3/t6-,7-,8-,9+/m0/s1.
What are the key properties of 1-[(1S,3R,5S,6S)-5-fluoro-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]ethanone?
1-[(1S,3R,5S,6S)-5-fluoro-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]ethanone has a molecular weight of 172.20 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R,5S,6S)-5-fluoro-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]ethanone is sourced from PubChem (CID 10678777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).