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

C14H14BrFO5 — CID 57072530

IUPAC2-[(2R,3S,4R,5R)-3-acetyl-5-bromo-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone
SMILESCC(=O)[C@@]1(O)[C@@H](C(O)C(=O)c2ccccc2)O[C@H](Br)[C@@H]1F
InChIInChI=1S/C14H14BrFO5/c1-7(17)14(20)11(16)13(15)21-12(14)10(19)9(18)8-5-3-2-4-6-8/h2-6,10-13,19-20H,1H3/t10?,11-,12+,13-,14-/m0/s1
InChIKeyYTGBUYIYQIPUDO-GTGGMXTKSA-N
MW361.16 g/mol
LogP1.01
Rot. Bonds4

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

2-[(2R,3S,4R,5R)-3-acetyl-5-bromo-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone (PubChem CID 57072530) has the molecular formula C14H14BrFO5 and a molecular weight of 361.16 g/mol. Its IUPAC name is 2-[(2R,3S,4R,5R)-3-acetyl-5-bromo-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone.

Molecular Properties

Compound Name2-[(2R,3S,4R,5R)-3-acetyl-5-bromo-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone
PubChem CID57072530
Molecular FormulaC14H14BrFO5
Molecular Weight361.16 g/mol
Exact Mass360.00
IUPAC Name2-[(2R,3S,4R,5R)-3-acetyl-5-bromo-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone
SMILESCC(=O)[C@@]1(O)[C@@H](C(O)C(=O)c2ccccc2)O[C@H](Br)[C@@H]1F
InChIInChI=1S/C14H14BrFO5/c1-7(17)14(20)11(16)13(15)21-12(14)10(19)9(18)8-5-3-2-4-6-8/h2-6,10-13,19-20H,1H3/t10?,11-,12+,13-,14-/m0/s1
InChIKeyYTGBUYIYQIPUDO-GTGGMXTKSA-N
XLogP1.01
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.16
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[(2S,3R,4S,5R)-4,5-diacetyl-4,5-dihydroxy-3-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone
CID 70004536
2-[(2R,3R,4S)-3,4-dibenzoyl-5-bromo-3,4,5-trihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone
CID 154221957
[(2R,3R,4R,5S)-2,4-dibenzoyl-3,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] hypofluorite
CID 174859945
2-hydroxy-1-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyl-6-bromo-3,4,5,6-tetrahydroxyoxan-2-yl]ethanone
CID 66757960
2-[(2R,3S,4R,5R)-3-benzoyl-5-(6-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone
CID 87813159
[(2R,3R,5S)-3-fluoro-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] hypobromite
CID 67642422
2-[(2R,3S,4S,5S,6S)-3,5-dibenzoyl-6-[(2R,3R,4S,5S,6S)-3,5-dibenzoyl-3,4,5-trihydroxy-2-(1-hydroxy-2-oxo-2-phenylethyl)-6-methoxyoxan-4-yl]-3,4,5-trihydroxyoxan-2-yl]-2-hydroxy-1-phenylethanone
CID 87703924
2-[(2S,3S,5S)-3,5-dihydroxy-5-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone
CID 90939565
2-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-benzoyl-3,4-dihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone
CID 70210216
1-[(2R,3R,4R,5R)-3,4-dibenzoyl-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-oxo-2-phenylethyl]oxolan-2-yl]-5-nitropyridin-2-one
CID 124931016
(2R,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methyl-1-phenylpropan-1-one
CID 11414229
methyl N-[(1R)-1-hydroxy-2-oxo-2-phenylethyl]carbamate
CID 766450

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4R,5R)-3-acetyl-5-bromo-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone?
The IUPAC name of 2-[(2R,3S,4R,5R)-3-acetyl-5-bromo-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone (CID 57072530) is 2-[(2R,3S,4R,5R)-3-acetyl-5-bromo-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone.
What is the SMILES notation for 2-[(2R,3S,4R,5R)-3-acetyl-5-bromo-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone?
The canonical SMILES for 2-[(2R,3S,4R,5R)-3-acetyl-5-bromo-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone is CC(=O)[C@@]1(O)[C@@H](C(O)C(=O)c2ccccc2)O[C@H](Br)[C@@H]1F.
What is the InChIKey of 2-[(2R,3S,4R,5R)-3-acetyl-5-bromo-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone?
The InChIKey is YTGBUYIYQIPUDO-GTGGMXTKSA-N. The full InChI is InChI=1S/C14H14BrFO5/c1-7(17)14(20)11(16)13(15)21-12(14)10(19)9(18)8-5-3-2-4-6-8/h2-6,10-13,19-20H,1H3/t10?,11-,12+,13-,14-/m0/s1.
What are the key properties of 2-[(2R,3S,4R,5R)-3-acetyl-5-bromo-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone?
2-[(2R,3S,4R,5R)-3-acetyl-5-bromo-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone has a molecular weight of 361.16 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4R,5R)-3-acetyl-5-bromo-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone is sourced from PubChem (CID 57072530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).