2-[(2R,3S,4S,5S)-5-acetyl-3-benzoyl-4-fluoro-3,5-dihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone

C21H19FO7 — CID 141228859

IUPAC2-[(2R,3S,4S,5S)-5-acetyl-3-benzoyl-4-fluoro-3,5-dihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone
SMILESCC(=O)[C@]1(O)O[C@H](C(O)C(=O)c2ccccc2)[C@](O)(C(=O)c2ccccc2)[C@@H]1F
InChIInChI=1S/C21H19FO7/c1-12(23)21(28)19(22)20(27,17(26)14-10-6-3-7-11-14)18(29-21)16(25)15(24)13-8-4-2-5-9-13/h2-11,16,18-19,25,27-28H,1H3/t16?,18-,19+,20-,21+/m1/s1
InChIKeyJLLZIDZBQTXLRD-QQFYDIPVSA-N
MW402.37 g/mol
LogP0.86
Rot. Bonds6

About 2-[(2R,3S,4S,5S)-5-acetyl-3-benzoyl-4-fluoro-3,5-dihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone

2-[(2R,3S,4S,5S)-5-acetyl-3-benzoyl-4-fluoro-3,5-dihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone (PubChem CID 141228859) has the molecular formula C21H19FO7 and a molecular weight of 402.37 g/mol. Its IUPAC name is 2-[(2R,3S,4S,5S)-5-acetyl-3-benzoyl-4-fluoro-3,5-dihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone.

Molecular Properties

Compound Name2-[(2R,3S,4S,5S)-5-acetyl-3-benzoyl-4-fluoro-3,5-dihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone
PubChem CID141228859
Molecular FormulaC21H19FO7
Molecular Weight402.37 g/mol
Exact Mass402.11
IUPAC Name2-[(2R,3S,4S,5S)-5-acetyl-3-benzoyl-4-fluoro-3,5-dihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone
SMILESCC(=O)[C@]1(O)O[C@H](C(O)C(=O)c2ccccc2)[C@](O)(C(=O)c2ccccc2)[C@@H]1F
InChIInChI=1S/C21H19FO7/c1-12(23)21(28)19(22)20(27,17(26)14-10-6-3-7-11-14)18(29-21)16(25)15(24)13-8-4-2-5-9-13/h2-11,16,18-19,25,27-28H,1H3/t16?,18-,19+,20-,21+/m1/s1
InChIKeyJLLZIDZBQTXLRD-QQFYDIPVSA-N
XLogP0.86
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(2R,3S,4S,5S)-5-acetyl-3-benzoyl-4-fluoro-3,5-dihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4S,5S)-5-acetyl-3-benzoyl-4-fluoro-3,5-dihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone?
The IUPAC name of 2-[(2R,3S,4S,5S)-5-acetyl-3-benzoyl-4-fluoro-3,5-dihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone (CID 141228859) is 2-[(2R,3S,4S,5S)-5-acetyl-3-benzoyl-4-fluoro-3,5-dihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone.
What is the SMILES notation for 2-[(2R,3S,4S,5S)-5-acetyl-3-benzoyl-4-fluoro-3,5-dihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone?
The canonical SMILES for 2-[(2R,3S,4S,5S)-5-acetyl-3-benzoyl-4-fluoro-3,5-dihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone is CC(=O)[C@]1(O)O[C@H](C(O)C(=O)c2ccccc2)[C@](O)(C(=O)c2ccccc2)[C@@H]1F.
What is the InChIKey of 2-[(2R,3S,4S,5S)-5-acetyl-3-benzoyl-4-fluoro-3,5-dihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone?
The InChIKey is JLLZIDZBQTXLRD-QQFYDIPVSA-N. The full InChI is InChI=1S/C21H19FO7/c1-12(23)21(28)19(22)20(27,17(26)14-10-6-3-7-11-14)18(29-21)16(25)15(24)13-8-4-2-5-9-13/h2-11,16,18-19,25,27-28H,1H3/t16?,18-,19+,20-,21+/m1/s1.
What are the key properties of 2-[(2R,3S,4S,5S)-5-acetyl-3-benzoyl-4-fluoro-3,5-dihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone?
2-[(2R,3S,4S,5S)-5-acetyl-3-benzoyl-4-fluoro-3,5-dihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone has a molecular weight of 402.37 g/mol, XLogP of 0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4S,5S)-5-acetyl-3-benzoyl-4-fluoro-3,5-dihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone is sourced from PubChem (CID 141228859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).