[(2R,3R,4R,5S)-3-acetyloxy-4-fluoro-5-methyloxolan-2-yl]methyl benzoate

C15H17FO5 — CID 134969757

IUPAC[(2R,3R,4R,5S)-3-acetyloxy-4-fluoro-5-methyloxolan-2-yl]methyl benzoate
SMILESCC(=O)O[C@H]1[C@H](F)[C@H](C)O[C@@H]1COC(=O)c1ccccc1
InChIInChI=1S/C15H17FO5/c1-9-13(16)14(21-10(2)17)12(20-9)8-19-15(18)11-6-4-3-5-7-11/h3-7,9,12-14H,8H2,1-2H3/t9-,12+,13+,14+/m0/s1
InChIKeyLFDHQPRGZRQJHB-KQURDKLPSA-N
MW296.29 g/mol
LogP1.90
Rot. Bonds4

About [(2R,3R,4R,5S)-3-acetyloxy-4-fluoro-5-methyloxolan-2-yl]methyl benzoate

[(2R,3R,4R,5S)-3-acetyloxy-4-fluoro-5-methyloxolan-2-yl]methyl benzoate (PubChem CID 134969757) has the molecular formula C15H17FO5 and a molecular weight of 296.29 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-3-acetyloxy-4-fluoro-5-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-3-acetyloxy-4-fluoro-5-methyloxolan-2-yl]methyl benzoate
PubChem CID134969757
Molecular FormulaC15H17FO5
Molecular Weight296.29 g/mol
Exact Mass296.11
IUPAC Name[(2R,3R,4R,5S)-3-acetyloxy-4-fluoro-5-methyloxolan-2-yl]methyl benzoate
SMILESCC(=O)O[C@H]1[C@H](F)[C@H](C)O[C@@H]1COC(=O)c1ccccc1
InChIInChI=1S/C15H17FO5/c1-9-13(16)14(21-10(2)17)12(20-9)8-19-15(18)11-6-4-3-5-7-11/h3-7,9,12-14H,8H2,1-2H3/t9-,12+,13+,14+/m0/s1
InChIKeyLFDHQPRGZRQJHB-KQURDKLPSA-N
XLogP1.90
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Butyl Benzoate
CID 8698
Hexyl benzoate
CID 23235
Propyl Benzoate
CID 16846
3-Hexenyl benzoate, (3Z)-
CID 5367706
Prenyl benzoate
CID 21265
Ethyl benzoate
CID 7165
Isobutyl Benzoate
CID 61048
Isoamyl benzoate
CID 7193
Di-O-benzoyldiethylene glycol
CID 8437
Glyceryl tribenzoate
CID 61156
2-Ethylhexyl benzoate
CID 94310
1,1'-Oxybis-2-propanol dibenzoate
CID 101560

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-3-acetyloxy-4-fluoro-5-methyloxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5S)-3-acetyloxy-4-fluoro-5-methyloxolan-2-yl]methyl benzoate (CID 134969757) is [(2R,3R,4R,5S)-3-acetyloxy-4-fluoro-5-methyloxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5S)-3-acetyloxy-4-fluoro-5-methyloxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5S)-3-acetyloxy-4-fluoro-5-methyloxolan-2-yl]methyl benzoate is CC(=O)O[C@H]1[C@H](F)[C@H](C)O[C@@H]1COC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5S)-3-acetyloxy-4-fluoro-5-methyloxolan-2-yl]methyl benzoate?
The InChIKey is LFDHQPRGZRQJHB-KQURDKLPSA-N. The full InChI is InChI=1S/C15H17FO5/c1-9-13(16)14(21-10(2)17)12(20-9)8-19-15(18)11-6-4-3-5-7-11/h3-7,9,12-14H,8H2,1-2H3/t9-,12+,13+,14+/m0/s1.
What are the key properties of [(2R,3R,4R,5S)-3-acetyloxy-4-fluoro-5-methyloxolan-2-yl]methyl benzoate?
[(2R,3R,4R,5S)-3-acetyloxy-4-fluoro-5-methyloxolan-2-yl]methyl benzoate has a molecular weight of 296.29 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-3-acetyloxy-4-fluoro-5-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 134969757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).