(1R,2R,4R,5S)-2-fluoro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-one

C9H13FO2 — CID 11769014

IUPAC(1R,2R,4R,5S)-2-fluoro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-one
SMILESC[C@H]1C(=O)[C@](C)(F)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C9H13FO2/c1-5-6-3-4-7(12-6)9(2,10)8(5)11/h5-7H,3-4H2,1-2H3/t5-,6+,7-,9-/m1/s1
InChIKeyOBNKDYVBLQHBRG-JVZYCSMKSA-N
MW172.20 g/mol
LogP1.48
Rot. Bonds

About (1R,2R,4R,5S)-2-fluoro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-one

(1R,2R,4R,5S)-2-fluoro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-one (PubChem CID 11769014) has the molecular formula C9H13FO2 and a molecular weight of 172.20 g/mol. Its IUPAC name is (1R,2R,4R,5S)-2-fluoro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1R,2R,4R,5S)-2-fluoro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-one
PubChem CID11769014
Molecular FormulaC9H13FO2
Molecular Weight172.20 g/mol
Exact Mass172.09
IUPAC Name(1R,2R,4R,5S)-2-fluoro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-one
SMILESC[C@H]1C(=O)[C@](C)(F)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C9H13FO2/c1-5-6-3-4-7(12-6)9(2,10)8(5)11/h5-7H,3-4H2,1-2H3/t5-,6+,7-,9-/m1/s1
InChIKeyOBNKDYVBLQHBRG-JVZYCSMKSA-N
XLogP1.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,5S)-2-fluoro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1R,2R,4R,5S)-2-fluoro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-one (CID 11769014) is (1R,2R,4R,5S)-2-fluoro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1R,2R,4R,5S)-2-fluoro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1R,2R,4R,5S)-2-fluoro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-one is C[C@H]1C(=O)[C@](C)(F)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (1R,2R,4R,5S)-2-fluoro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-one?
The InChIKey is OBNKDYVBLQHBRG-JVZYCSMKSA-N. The full InChI is InChI=1S/C9H13FO2/c1-5-6-3-4-7(12-6)9(2,10)8(5)11/h5-7H,3-4H2,1-2H3/t5-,6+,7-,9-/m1/s1.
What are the key properties of (1R,2R,4R,5S)-2-fluoro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-one?
(1R,2R,4R,5S)-2-fluoro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-one has a molecular weight of 172.20 g/mol, XLogP of 1.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,5S)-2-fluoro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 11769014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).