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

C27H25NO5 — CID 58354431

IUPAC(3S,4S)-1,4-dihydroxy-3-methyl-4-(5-phenyl-1,2-oxazol-3-yl)-3-[(4-phenylphenyl)methoxy]butan-2-one
SMILESC[C@@](OCc1ccc(-c2ccccc2)cc1)(C(=O)CO)[C@@H](O)c1cc(-c2ccccc2)on1
InChIInChI=1S/C27H25NO5/c1-27(25(30)17-29,26(31)23-16-24(33-28-23)22-10-6-3-7-11-22)32-18-19-12-14-21(15-13-19)20-8-4-2-5-9-20/h2-16,26,29,31H,17-18H2,1H3/t26-,27+/m0/s1
InChIKeyFDJUCXZMCSKANG-RRPNLBNLSA-N
MW443.50 g/mol
LogP4.58
Rot. Bonds9

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

(3S,4S)-1,4-dihydroxy-3-methyl-4-(5-phenyl-1,2-oxazol-3-yl)-3-[(4-phenylphenyl)methoxy]butan-2-one (PubChem CID 58354431) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is (3S,4S)-1,4-dihydroxy-3-methyl-4-(5-phenyl-1,2-oxazol-3-yl)-3-[(4-phenylphenyl)methoxy]butan-2-one.

Molecular Properties

Compound Name(3S,4S)-1,4-dihydroxy-3-methyl-4-(5-phenyl-1,2-oxazol-3-yl)-3-[(4-phenylphenyl)methoxy]butan-2-one
PubChem CID58354431
Molecular FormulaC27H25NO5
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Name(3S,4S)-1,4-dihydroxy-3-methyl-4-(5-phenyl-1,2-oxazol-3-yl)-3-[(4-phenylphenyl)methoxy]butan-2-one
SMILESC[C@@](OCc1ccc(-c2ccccc2)cc1)(C(=O)CO)[C@@H](O)c1cc(-c2ccccc2)on1
InChIInChI=1S/C27H25NO5/c1-27(25(30)17-29,26(31)23-16-24(33-28-23)22-10-6-3-7-11-22)32-18-19-12-14-21(15-13-19)20-8-4-2-5-9-20/h2-16,26,29,31H,17-18H2,1H3/t26-,27+/m0/s1
InChIKeyFDJUCXZMCSKANG-RRPNLBNLSA-N
XLogP4.58
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4S)-1,4-dihydroxy-3-methyl-4-phenyl-3-[(4-phenylphenyl)methoxy]butan-2-one
CID 58354450
(3S,4S)-1,4-dihydroxy-3-methyl-4-(5-phenyl-1,2-oxazol-3-yl)-3-[(4-phenylphenyl)methoxy]butan-2-one;heptatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecayne;(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-phenyl-1,2-oxazol-3-yl)-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
CID 123715112
tris[[3-[(1S,2S)-1-hydroxy-2-methyl-3-nitroso-3-oxo-2-[(4-phenylphenyl)methoxy]propyl]-1,2-oxazol-5-yl]methyl] phosphate
CID 90120498
(2S,3S)-N,3-dihydroxy-2-methyl-3-(1,2-oxazol-3-yl)-2-[(4-phenylphenyl)methoxy]propanamide
CID 70687412
(2S,3R)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methylpropanamide
CID 45255855
4-hydroxy-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-oxo-2-[(4-phenylphenyl)methoxy]butanamide
CID 58354358
(2R,3S)-N,3-dihydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]-3-pyridin-2-ylpropanamide
CID 70689469
(2S,3R)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-N,3-dihydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 45256040
(2S,3S)-N,3-dihydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]-3-(1,3-thiazol-5-yl)propanamide
CID 45255464
N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methyl-2-[[4-(5-methyl-2-pyridinyl)phenyl]methoxy]propanamide
CID 140640963
(4S)-3-[(2S,3S)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-3-hydroxy-2-methyl-3-(5-methylsulfanyl-1,2-oxazol-3-yl)propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
CID 58354291
(2S,3S)-N,3-dihydroxy-3-imidazo[1,2-a]pyridin-2-yl-2-methyl-2-[(4-phenylphenyl)methoxy]propanamide
CID 87355570

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1,4-dihydroxy-3-methyl-4-(5-phenyl-1,2-oxazol-3-yl)-3-[(4-phenylphenyl)methoxy]butan-2-one?
The IUPAC name of (3S,4S)-1,4-dihydroxy-3-methyl-4-(5-phenyl-1,2-oxazol-3-yl)-3-[(4-phenylphenyl)methoxy]butan-2-one (CID 58354431) is (3S,4S)-1,4-dihydroxy-3-methyl-4-(5-phenyl-1,2-oxazol-3-yl)-3-[(4-phenylphenyl)methoxy]butan-2-one.
What is the SMILES notation for (3S,4S)-1,4-dihydroxy-3-methyl-4-(5-phenyl-1,2-oxazol-3-yl)-3-[(4-phenylphenyl)methoxy]butan-2-one?
The canonical SMILES for (3S,4S)-1,4-dihydroxy-3-methyl-4-(5-phenyl-1,2-oxazol-3-yl)-3-[(4-phenylphenyl)methoxy]butan-2-one is C[C@@](OCc1ccc(-c2ccccc2)cc1)(C(=O)CO)[C@@H](O)c1cc(-c2ccccc2)on1.
What is the InChIKey of (3S,4S)-1,4-dihydroxy-3-methyl-4-(5-phenyl-1,2-oxazol-3-yl)-3-[(4-phenylphenyl)methoxy]butan-2-one?
The InChIKey is FDJUCXZMCSKANG-RRPNLBNLSA-N. The full InChI is InChI=1S/C27H25NO5/c1-27(25(30)17-29,26(31)23-16-24(33-28-23)22-10-6-3-7-11-22)32-18-19-12-14-21(15-13-19)20-8-4-2-5-9-20/h2-16,26,29,31H,17-18H2,1H3/t26-,27+/m0/s1.
What are the key properties of (3S,4S)-1,4-dihydroxy-3-methyl-4-(5-phenyl-1,2-oxazol-3-yl)-3-[(4-phenylphenyl)methoxy]butan-2-one?
(3S,4S)-1,4-dihydroxy-3-methyl-4-(5-phenyl-1,2-oxazol-3-yl)-3-[(4-phenylphenyl)methoxy]butan-2-one has a molecular weight of 443.50 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1,4-dihydroxy-3-methyl-4-(5-phenyl-1,2-oxazol-3-yl)-3-[(4-phenylphenyl)methoxy]butan-2-one is sourced from PubChem (CID 58354431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).