(3-fluoro-4-hydroxy-4-methyloxolan-2-yl)methyl benzoate

C13H15FO4 — CID 123554530

IUPAC(3-fluoro-4-hydroxy-4-methyloxolan-2-yl)methyl benzoate
SMILESCC1(O)COC(COC(=O)c2ccccc2)C1F
InChIInChI=1S/C13H15FO4/c1-13(16)8-18-10(11(13)14)7-17-12(15)9-5-3-2-4-6-9/h2-6,10-11,16H,7-8H2,1H3
InChIKeyHMMFRMIJRMBCIC-UHFFFAOYSA-N
MW254.26 g/mol
LogP1.33
Rot. Bonds3

About (3-fluoro-4-hydroxy-4-methyloxolan-2-yl)methyl benzoate

(3-fluoro-4-hydroxy-4-methyloxolan-2-yl)methyl benzoate (PubChem CID 123554530) has the molecular formula C13H15FO4 and a molecular weight of 254.26 g/mol. Its IUPAC name is (3-fluoro-4-hydroxy-4-methyloxolan-2-yl)methyl benzoate.

Molecular Properties

Compound Name(3-fluoro-4-hydroxy-4-methyloxolan-2-yl)methyl benzoate
PubChem CID123554530
Molecular FormulaC13H15FO4
Molecular Weight254.26 g/mol
Exact Mass254.10
IUPAC Name(3-fluoro-4-hydroxy-4-methyloxolan-2-yl)methyl benzoate
SMILESCC1(O)COC(COC(=O)c2ccccc2)C1F
InChIInChI=1S/C13H15FO4/c1-13(16)8-18-10(11(13)14)7-17-12(15)9-5-3-2-4-6-9/h2-6,10-11,16H,7-8H2,1H3
InChIKeyHMMFRMIJRMBCIC-UHFFFAOYSA-N
XLogP1.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3-fluoro-4-hydroxy-4-methyloxolan-2-yl)methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate
CID 124525264
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
[(2R,3R,4R)-4-benzoyloxy-3-fluorooxolan-2-yl]methyl benzoate
CID 10914900
[(2R,3R,4R,5S)-3,5-dibenzoyloxy-4,5-difluorooxolan-2-yl]methyl benzoate
CID 141214432
(3-fluoro-5-methoxy-4-methyloxolan-2-yl)methyl benzoate
CID 123810467
[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101037423
[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl benzoate
CID 134934815
[(2R,3R,4R,5R)-4,5-dibenzoyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl benzoate
CID 68648134
(2,2-dimethyl-4-oxocyclobutyl)methyl benzoate
CID 11207010
[(2R,3S,5S)-5-benzoyloxy-3-fluorooxolan-2-yl]methyl benzoate
CID 11035320
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
[(3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 59583577

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-hydroxy-4-methyloxolan-2-yl)methyl benzoate?
The IUPAC name of (3-fluoro-4-hydroxy-4-methyloxolan-2-yl)methyl benzoate (CID 123554530) is (3-fluoro-4-hydroxy-4-methyloxolan-2-yl)methyl benzoate.
What is the SMILES notation for (3-fluoro-4-hydroxy-4-methyloxolan-2-yl)methyl benzoate?
The canonical SMILES for (3-fluoro-4-hydroxy-4-methyloxolan-2-yl)methyl benzoate is CC1(O)COC(COC(=O)c2ccccc2)C1F.
What is the InChIKey of (3-fluoro-4-hydroxy-4-methyloxolan-2-yl)methyl benzoate?
The InChIKey is HMMFRMIJRMBCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO4/c1-13(16)8-18-10(11(13)14)7-17-12(15)9-5-3-2-4-6-9/h2-6,10-11,16H,7-8H2,1H3.
What are the key properties of (3-fluoro-4-hydroxy-4-methyloxolan-2-yl)methyl benzoate?
(3-fluoro-4-hydroxy-4-methyloxolan-2-yl)methyl benzoate has a molecular weight of 254.26 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-hydroxy-4-methyloxolan-2-yl)methyl benzoate is sourced from PubChem (CID 123554530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).