(1S,2R,6S)-2-(2-fluorophenyl)-3,4,7-trioxabicyclo[4.1.0]heptane

C10H9FO3 — CID 24797239

IUPAC(1S,2R,6S)-2-(2-fluorophenyl)-3,4,7-trioxabicyclo[4.1.0]heptane
SMILESFc1ccccc1[C@H]1OOC[C@@H]2O[C@@H]21
InChIInChI=1S/C10H9FO3/c11-7-4-2-1-3-6(7)9-10-8(13-10)5-12-14-9/h1-4,8-10H,5H2/t8-,9+,10-/m0/s1
InChIKeyJNGGDUYPFMBCBF-AEJSXWLSSA-N
MW196.18 g/mol
LogP1.60
Rot. Bonds1

About (1S,2R,6S)-2-(2-fluorophenyl)-3,4,7-trioxabicyclo[4.1.0]heptane

(1S,2R,6S)-2-(2-fluorophenyl)-3,4,7-trioxabicyclo[4.1.0]heptane (PubChem CID 24797239) has the molecular formula C10H9FO3 and a molecular weight of 196.18 g/mol. Its IUPAC name is (1S,2R,6S)-2-(2-fluorophenyl)-3,4,7-trioxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1S,2R,6S)-2-(2-fluorophenyl)-3,4,7-trioxabicyclo[4.1.0]heptane
PubChem CID24797239
Molecular FormulaC10H9FO3
Molecular Weight196.18 g/mol
Exact Mass196.05
IUPAC Name(1S,2R,6S)-2-(2-fluorophenyl)-3,4,7-trioxabicyclo[4.1.0]heptane
SMILESFc1ccccc1[C@H]1OOC[C@@H]2O[C@@H]21
InChIInChI=1S/C10H9FO3/c11-7-4-2-1-3-6(7)9-10-8(13-10)5-12-14-9/h1-4,8-10H,5H2/t8-,9+,10-/m0/s1
InChIKeyJNGGDUYPFMBCBF-AEJSXWLSSA-N
XLogP1.60
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.18
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S)-2-(2-fluorophenyl)-3,4,7-trioxabicyclo[4.1.0]heptane?
The IUPAC name of (1S,2R,6S)-2-(2-fluorophenyl)-3,4,7-trioxabicyclo[4.1.0]heptane (CID 24797239) is (1S,2R,6S)-2-(2-fluorophenyl)-3,4,7-trioxabicyclo[4.1.0]heptane.
What is the SMILES notation for (1S,2R,6S)-2-(2-fluorophenyl)-3,4,7-trioxabicyclo[4.1.0]heptane?
The canonical SMILES for (1S,2R,6S)-2-(2-fluorophenyl)-3,4,7-trioxabicyclo[4.1.0]heptane is Fc1ccccc1[C@H]1OOC[C@@H]2O[C@@H]21.
What is the InChIKey of (1S,2R,6S)-2-(2-fluorophenyl)-3,4,7-trioxabicyclo[4.1.0]heptane?
The InChIKey is JNGGDUYPFMBCBF-AEJSXWLSSA-N. The full InChI is InChI=1S/C10H9FO3/c11-7-4-2-1-3-6(7)9-10-8(13-10)5-12-14-9/h1-4,8-10H,5H2/t8-,9+,10-/m0/s1.
What are the key properties of (1S,2R,6S)-2-(2-fluorophenyl)-3,4,7-trioxabicyclo[4.1.0]heptane?
(1S,2R,6S)-2-(2-fluorophenyl)-3,4,7-trioxabicyclo[4.1.0]heptane has a molecular weight of 196.18 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S)-2-(2-fluorophenyl)-3,4,7-trioxabicyclo[4.1.0]heptane is sourced from PubChem (CID 24797239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).