(3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-3-methylbutan-2-one

C22H22FNO6 — CID 58354287

IUPAC(3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-3-methylbutan-2-one
SMILESC[C@@](OCc1ccc(-c2ccc(F)cc2)cc1)(C(=O)CO)[C@@H](O)c1cc(CO)on1
InChIInChI=1S/C22H22FNO6/c1-22(20(27)12-26,21(28)19-10-18(11-25)30-24-19)29-13-14-2-4-15(5-3-14)16-6-8-17(23)9-7-16/h2-10,21,25-26,28H,11-13H2,1H3/t21-,22+/m0/s1
InChIKeyWVFXGLRGXXPMQN-FCHUYYIVSA-N
MW415.42 g/mol
LogP2.54
Rot. Bonds9

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

(3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-3-methylbutan-2-one (PubChem CID 58354287) has the molecular formula C22H22FNO6 and a molecular weight of 415.42 g/mol. Its IUPAC name is (3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-3-methylbutan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-3-methylbutan-2-one
PubChem CID58354287
Molecular FormulaC22H22FNO6
Molecular Weight415.42 g/mol
Exact Mass415.14
IUPAC Name(3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-3-methylbutan-2-one
SMILESC[C@@](OCc1ccc(-c2ccc(F)cc2)cc1)(C(=O)CO)[C@@H](O)c1cc(CO)on1
InChIInChI=1S/C22H22FNO6/c1-22(20(27)12-26,21(28)19-10-18(11-25)30-24-19)29-13-14-2-4-15(5-3-14)16-6-8-17(23)9-7-16/h2-10,21,25-26,28H,11-13H2,1H3/t21-,22+/m0/s1
InChIKeyWVFXGLRGXXPMQN-FCHUYYIVSA-N
XLogP2.54
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 52.54
H-Bond Donors ≤ 53
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-4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-3-methylbutan-2-one?
The IUPAC name of (3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-3-methylbutan-2-one (CID 58354287) is (3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-3-methylbutan-2-one.
What is the SMILES notation for (3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-3-methylbutan-2-one?
The canonical SMILES for (3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-3-methylbutan-2-one is C[C@@](OCc1ccc(-c2ccc(F)cc2)cc1)(C(=O)CO)[C@@H](O)c1cc(CO)on1.
What is the InChIKey of (3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-3-methylbutan-2-one?
The InChIKey is WVFXGLRGXXPMQN-FCHUYYIVSA-N. The full InChI is InChI=1S/C22H22FNO6/c1-22(20(27)12-26,21(28)19-10-18(11-25)30-24-19)29-13-14-2-4-15(5-3-14)16-6-8-17(23)9-7-16/h2-10,21,25-26,28H,11-13H2,1H3/t21-,22+/m0/s1.
What are the key properties of (3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-3-methylbutan-2-one?
(3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-3-methylbutan-2-one has a molecular weight of 415.42 g/mol, XLogP of 2.54, 9 rotatable bonds, 3 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-4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-3-methylbutan-2-one is sourced from PubChem (CID 58354287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).