(1R)-1-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-1-hydroxy-4,4-dimethylpentan-3-one

C22H25NO3 — CID 10020849

IUPAC(1R)-1-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-1-hydroxy-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)C[C@@H](O)C1=NO[C@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C22H25NO3/c1-22(2,3)18(25)14-17(24)20-19(15-10-6-4-7-11-15)21(26-23-20)16-12-8-5-9-13-16/h4-13,17,19,21,24H,14H2,1-3H3/t17-,19+,21-/m1/s1
InChIKeyQESSVNNSJZQMTI-SLYNCCJLSA-N
MW351.45 g/mol
LogP4.26
Rot. Bonds5

About (1R)-1-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-1-hydroxy-4,4-dimethylpentan-3-one

(1R)-1-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-1-hydroxy-4,4-dimethylpentan-3-one (PubChem CID 10020849) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is (1R)-1-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-1-hydroxy-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name(1R)-1-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-1-hydroxy-4,4-dimethylpentan-3-one
PubChem CID10020849
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name(1R)-1-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-1-hydroxy-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)C[C@@H](O)C1=NO[C@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C22H25NO3/c1-22(2,3)18(25)14-17(24)20-19(15-10-6-4-7-11-15)21(26-23-20)16-12-8-5-9-13-16/h4-13,17,19,21,24H,14H2,1-3H3/t17-,19+,21-/m1/s1
InChIKeyQESSVNNSJZQMTI-SLYNCCJLSA-N
XLogP4.26
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-1-hydroxy-4,4-dimethylpentan-3-one?
The IUPAC name of (1R)-1-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-1-hydroxy-4,4-dimethylpentan-3-one (CID 10020849) is (1R)-1-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-1-hydroxy-4,4-dimethylpentan-3-one.
What is the SMILES notation for (1R)-1-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-1-hydroxy-4,4-dimethylpentan-3-one?
The canonical SMILES for (1R)-1-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-1-hydroxy-4,4-dimethylpentan-3-one is CC(C)(C)C(=O)C[C@@H](O)C1=NO[C@H](c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of (1R)-1-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-1-hydroxy-4,4-dimethylpentan-3-one?
The InChIKey is QESSVNNSJZQMTI-SLYNCCJLSA-N. The full InChI is InChI=1S/C22H25NO3/c1-22(2,3)18(25)14-17(24)20-19(15-10-6-4-7-11-15)21(26-23-20)16-12-8-5-9-13-16/h4-13,17,19,21,24H,14H2,1-3H3/t17-,19+,21-/m1/s1.
What are the key properties of (1R)-1-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-1-hydroxy-4,4-dimethylpentan-3-one?
(1R)-1-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-1-hydroxy-4,4-dimethylpentan-3-one has a molecular weight of 351.45 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-1-hydroxy-4,4-dimethylpentan-3-one is sourced from PubChem (CID 10020849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).