(3-fluoro-5-methoxy-4-methyloxolan-2-yl)methyl benzoate

C14H17FO4 — CID 123810467

IUPAC(3-fluoro-5-methoxy-4-methyloxolan-2-yl)methyl benzoate
SMILESCOC1OC(COC(=O)c2ccccc2)C(F)C1C
InChIInChI=1S/C14H17FO4/c1-9-12(15)11(19-14(9)17-2)8-18-13(16)10-6-4-3-5-7-10/h3-7,9,11-12,14H,8H2,1-2H3
InChIKeyULMZKQVOTZPOCE-UHFFFAOYSA-N
MW268.28 g/mol
LogP2.19
Rot. Bonds4

About (3-fluoro-5-methoxy-4-methyloxolan-2-yl)methyl benzoate

(3-fluoro-5-methoxy-4-methyloxolan-2-yl)methyl benzoate (PubChem CID 123810467) has the molecular formula C14H17FO4 and a molecular weight of 268.28 g/mol. Its IUPAC name is (3-fluoro-5-methoxy-4-methyloxolan-2-yl)methyl benzoate.

Molecular Properties

Compound Name(3-fluoro-5-methoxy-4-methyloxolan-2-yl)methyl benzoate
PubChem CID123810467
Molecular FormulaC14H17FO4
Molecular Weight268.28 g/mol
Exact Mass268.11
IUPAC Name(3-fluoro-5-methoxy-4-methyloxolan-2-yl)methyl benzoate
SMILESCOC1OC(COC(=O)c2ccccc2)C(F)C1C
InChIInChI=1S/C14H17FO4/c1-9-12(15)11(19-14(9)17-2)8-18-13(16)10-6-4-3-5-7-10/h3-7,9,11-12,14H,8H2,1-2H3
InChIKeyULMZKQVOTZPOCE-UHFFFAOYSA-N
XLogP2.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(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
[(2S,3R,4S,5R)-5-bromo-4-fluoro-3-methyloxolan-2-yl]methyl benzoate
CID 139571779
[(2R,3S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]methyl benzoate
CID 70844005
[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738
[(4R,5R)-5-(benzoyloxymethyl)-2-methoxy-1,3-dioxolan-4-yl]methyl benzoate
CID 10547255
(6-benzoyloxy-3,4,5-trimethyloxan-2-yl)methyl benzoate
CID 158352578
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3,6-dimethoxyoxan-2-yl]methyl benzoate
CID 67062974
[(2R,3S,4S,5S)-3-benzoyloxy-4-hydroxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101138455
[(2R,3R,4R,5S,6R)-4,5-dibenzoyloxy-3-fluoro-6-methyloxan-2-yl]methyl benzoate
CID 163770416
[(2R,3R,4S)-3-fluoro-4,5-dihydroxyoxolan-2-yl]methyl benzoate
CID 175174191

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-5-methoxy-4-methyloxolan-2-yl)methyl benzoate?
The IUPAC name of (3-fluoro-5-methoxy-4-methyloxolan-2-yl)methyl benzoate (CID 123810467) is (3-fluoro-5-methoxy-4-methyloxolan-2-yl)methyl benzoate.
What is the SMILES notation for (3-fluoro-5-methoxy-4-methyloxolan-2-yl)methyl benzoate?
The canonical SMILES for (3-fluoro-5-methoxy-4-methyloxolan-2-yl)methyl benzoate is COC1OC(COC(=O)c2ccccc2)C(F)C1C.
What is the InChIKey of (3-fluoro-5-methoxy-4-methyloxolan-2-yl)methyl benzoate?
The InChIKey is ULMZKQVOTZPOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO4/c1-9-12(15)11(19-14(9)17-2)8-18-13(16)10-6-4-3-5-7-10/h3-7,9,11-12,14H,8H2,1-2H3.
What are the key properties of (3-fluoro-5-methoxy-4-methyloxolan-2-yl)methyl benzoate?
(3-fluoro-5-methoxy-4-methyloxolan-2-yl)methyl benzoate has a molecular weight of 268.28 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-5-methoxy-4-methyloxolan-2-yl)methyl benzoate is sourced from PubChem (CID 123810467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).