(3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methyl-4-(5-methylsulfinyl-1,2-oxazol-3-yl)butan-2-one

C22H22FNO6S — CID 58354317

IUPAC(3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methyl-4-(5-methylsulfinyl-1,2-oxazol-3-yl)butan-2-one
SMILESCS(=O)c1cc([C@H](O)[C@](C)(OCc2ccc(-c3ccc(F)cc3)cc2)C(=O)CO)no1
InChIInChI=1S/C22H22FNO6S/c1-22(19(26)12-25,21(27)18-11-20(30-24-18)31(2)28)29-13-14-3-5-15(6-4-14)16-7-9-17(23)10-8-16/h3-11,21,25,27H,12-13H2,1-2H3/t21-,22+,31?/m0/s1
InChIKeyHBTLAXYSBSTLKH-PYYJZALNSA-N
MW447.48 g/mol
LogP2.79
Rot. Bonds9

About (3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methyl-4-(5-methylsulfinyl-1,2-oxazol-3-yl)butan-2-one

(3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methyl-4-(5-methylsulfinyl-1,2-oxazol-3-yl)butan-2-one (PubChem CID 58354317) has the molecular formula C22H22FNO6S and a molecular weight of 447.48 g/mol. Its IUPAC name is (3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methyl-4-(5-methylsulfinyl-1,2-oxazol-3-yl)butan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methyl-4-(5-methylsulfinyl-1,2-oxazol-3-yl)butan-2-one
PubChem CID58354317
Molecular FormulaC22H22FNO6S
Molecular Weight447.48 g/mol
Exact Mass447.12
IUPAC Name(3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methyl-4-(5-methylsulfinyl-1,2-oxazol-3-yl)butan-2-one
SMILESCS(=O)c1cc([C@H](O)[C@](C)(OCc2ccc(-c3ccc(F)cc3)cc2)C(=O)CO)no1
InChIInChI=1S/C22H22FNO6S/c1-22(19(26)12-25,21(27)18-11-20(30-24-18)31(2)28)29-13-14-3-5-15(6-4-14)16-7-9-17(23)10-8-16/h3-11,21,25,27H,12-13H2,1-2H3/t21-,22+,31?/m0/s1
InChIKeyHBTLAXYSBSTLKH-PYYJZALNSA-N
XLogP2.79
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methyl-4-(5-methylsulfinyl-1,2-oxazol-3-yl)butan-2-one?
The IUPAC name of (3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methyl-4-(5-methylsulfinyl-1,2-oxazol-3-yl)butan-2-one (CID 58354317) is (3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methyl-4-(5-methylsulfinyl-1,2-oxazol-3-yl)butan-2-one.
What is the SMILES notation for (3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methyl-4-(5-methylsulfinyl-1,2-oxazol-3-yl)butan-2-one?
The canonical SMILES for (3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methyl-4-(5-methylsulfinyl-1,2-oxazol-3-yl)butan-2-one is CS(=O)c1cc([C@H](O)[C@](C)(OCc2ccc(-c3ccc(F)cc3)cc2)C(=O)CO)no1.
What is the InChIKey of (3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methyl-4-(5-methylsulfinyl-1,2-oxazol-3-yl)butan-2-one?
The InChIKey is HBTLAXYSBSTLKH-PYYJZALNSA-N. The full InChI is InChI=1S/C22H22FNO6S/c1-22(19(26)12-25,21(27)18-11-20(30-24-18)31(2)28)29-13-14-3-5-15(6-4-14)16-7-9-17(23)10-8-16/h3-11,21,25,27H,12-13H2,1-2H3/t21-,22+,31?/m0/s1.
What are the key properties of (3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methyl-4-(5-methylsulfinyl-1,2-oxazol-3-yl)butan-2-one?
(3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methyl-4-(5-methylsulfinyl-1,2-oxazol-3-yl)butan-2-one has a molecular weight of 447.48 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methyl-4-(5-methylsulfinyl-1,2-oxazol-3-yl)butan-2-one is sourced from PubChem (CID 58354317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).