(1S,5R,6R)-5-fluoro-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one

C7H7FO2 — CID 10877212

IUPAC(1S,5R,6R)-5-fluoro-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESC[C@@]1(F)C=CC(=O)[C@H]2O[C@H]21
InChIInChI=1S/C7H7FO2/c1-7(8)3-2-4(9)5-6(7)10-5/h2-3,5-6H,1H3/t5-,6-,7-/m1/s1
InChIKeyLMWKZQHSOAXLFE-FSDSQADBSA-N
MW142.13 g/mol
LogP0.62
Rot. Bonds

About (1S,5R,6R)-5-fluoro-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one

(1S,5R,6R)-5-fluoro-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 10877212) has the molecular formula C7H7FO2 and a molecular weight of 142.13 g/mol. Its IUPAC name is (1S,5R,6R)-5-fluoro-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name(1S,5R,6R)-5-fluoro-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID10877212
Molecular FormulaC7H7FO2
Molecular Weight142.13 g/mol
Exact Mass142.04
IUPAC Name(1S,5R,6R)-5-fluoro-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESC[C@@]1(F)C=CC(=O)[C@H]2O[C@H]21
InChIInChI=1S/C7H7FO2/c1-7(8)3-2-4(9)5-6(7)10-5/h2-3,5-6H,1H3/t5-,6-,7-/m1/s1
InChIKeyLMWKZQHSOAXLFE-FSDSQADBSA-N
XLogP0.62
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.13
LogP ≤ 50.62
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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Related Compounds

2,3-Epoxy-1,4-benzoquinone
CID 161118
1-(Trifluoromethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 13869108
5-Fluoro-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 85299226
(1R,5S,6S)-5-fluoro-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 101693053
1-Methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 319922
7-Oxabicyclo[4.1.0]hept-3-en-2-one
CID 19978898
(1R,6R)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 71423240
(1S,6S)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 102282181
5,5-Dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 130027563
1-(3-Methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 130036275
(1S,6S)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 131887263

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-5-fluoro-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of (1S,5R,6R)-5-fluoro-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 10877212) is (1S,5R,6R)-5-fluoro-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for (1S,5R,6R)-5-fluoro-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for (1S,5R,6R)-5-fluoro-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one is C[C@@]1(F)C=CC(=O)[C@H]2O[C@H]21.
What is the InChIKey of (1S,5R,6R)-5-fluoro-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is LMWKZQHSOAXLFE-FSDSQADBSA-N. The full InChI is InChI=1S/C7H7FO2/c1-7(8)3-2-4(9)5-6(7)10-5/h2-3,5-6H,1H3/t5-,6-,7-/m1/s1.
What are the key properties of (1S,5R,6R)-5-fluoro-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
(1S,5R,6R)-5-fluoro-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 142.13 g/mol, XLogP of 0.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-5-fluoro-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 10877212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).