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

C9H13FO3 — CID 10535605

IUPAC[(1S,3R,5S,6S)-5-fluoro-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H]2O[C@]2(C)[C@@H](F)C1
InChIInChI=1S/C9H13FO3/c1-5(11)12-6-3-7(10)9(2)8(4-6)13-9/h6-8H,3-4H2,1-2H3/t6-,7-,8-,9+/m0/s1
InChIKeyVXFALSJQMNIKSN-XSPKLOCKSA-N
MW188.20 g/mol
LogP1.21
Rot. Bonds1

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

[(1S,3R,5S,6S)-5-fluoro-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate (PubChem CID 10535605) has the molecular formula C9H13FO3 and a molecular weight of 188.20 g/mol. Its IUPAC name is [(1S,3R,5S,6S)-5-fluoro-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate.

Molecular Properties

Compound Name[(1S,3R,5S,6S)-5-fluoro-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate
PubChem CID10535605
Molecular FormulaC9H13FO3
Molecular Weight188.20 g/mol
Exact Mass188.08
IUPAC Name[(1S,3R,5S,6S)-5-fluoro-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H]2O[C@]2(C)[C@@H](F)C1
InChIInChI=1S/C9H13FO3/c1-5(11)12-6-3-7(10)9(2)8(4-6)13-9/h6-8H,3-4H2,1-2H3/t6-,7-,8-,9+/m0/s1
InChIKeyVXFALSJQMNIKSN-XSPKLOCKSA-N
XLogP1.21
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,3R,5S,6S)-5-fluoro-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate with MolForge

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Related Compounds

(6-Methyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate
CID 15748111
[(3R)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate
CID 11332711
[(3S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate
CID 15748112
(4-Ethyl-3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate
CID 21509438
(4-Methyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate
CID 23443601
(4-Propyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate
CID 57428889
4-Heptoxy-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 59735511
(4,4-Dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate
CID 88008269
(1-Methyl-7-oxabicyclo[4.1.0]heptan-3-yl) 2-methylbutanoate
CID 89517388
(2-Methyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate
CID 143323093
(5-Methyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate
CID 175959235
[(1R,3R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate
CID 10773472

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,5S,6S)-5-fluoro-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate?
The IUPAC name of [(1S,3R,5S,6S)-5-fluoro-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate (CID 10535605) is [(1S,3R,5S,6S)-5-fluoro-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate.
What is the SMILES notation for [(1S,3R,5S,6S)-5-fluoro-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate?
The canonical SMILES for [(1S,3R,5S,6S)-5-fluoro-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate is CC(=O)O[C@@H]1C[C@@H]2O[C@]2(C)[C@@H](F)C1.
What is the InChIKey of [(1S,3R,5S,6S)-5-fluoro-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate?
The InChIKey is VXFALSJQMNIKSN-XSPKLOCKSA-N. The full InChI is InChI=1S/C9H13FO3/c1-5(11)12-6-3-7(10)9(2)8(4-6)13-9/h6-8H,3-4H2,1-2H3/t6-,7-,8-,9+/m0/s1.
What are the key properties of [(1S,3R,5S,6S)-5-fluoro-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate?
[(1S,3R,5S,6S)-5-fluoro-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate has a molecular weight of 188.20 g/mol, XLogP of 1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,5S,6S)-5-fluoro-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate is sourced from PubChem (CID 10535605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).