1-[(2S,3S)-3-phenyl(118O)oxiran-2-yl]pentan-1-one

C13H16O2 — CID 135952392

IUPAC1-[(2S,3S)-3-phenyl(118O)oxiran-2-yl]pentan-1-one
SMILESCCCCC(=O)[C@H]1[18O][C@H]1c1ccccc1
InChIInChI=1S/C13H16O2/c1-2-3-9-11(14)13-12(15-13)10-7-5-4-6-8-10/h4-8,12-13H,2-3,9H2,1H3/t12-,13+/m0/s1/i15+2
InChIKeyFBUQFACZLBLLRN-VDHCOQFTSA-N
MW206.27 g/mol
LogP2.89
Rot. Bonds5

About 1-[(2S,3S)-3-phenyl(118O)oxiran-2-yl]pentan-1-one

1-[(2S,3S)-3-phenyl(118O)oxiran-2-yl]pentan-1-one (PubChem CID 135952392) has the molecular formula C13H16O2 and a molecular weight of 206.27 g/mol. Its IUPAC name is 1-[(2S,3S)-3-phenyl(118O)oxiran-2-yl]pentan-1-one.

Molecular Properties

Compound Name1-[(2S,3S)-3-phenyl(118O)oxiran-2-yl]pentan-1-one
PubChem CID135952392
Molecular FormulaC13H16O2
Molecular Weight206.27 g/mol
Exact Mass206.12
IUPAC Name1-[(2S,3S)-3-phenyl(118O)oxiran-2-yl]pentan-1-one
SMILESCCCCC(=O)[C@H]1[18O][C@H]1c1ccccc1
InChIInChI=1S/C13H16O2/c1-2-3-9-11(14)13-12(15-13)10-7-5-4-6-8-10/h4-8,12-13H,2-3,9H2,1H3/t12-,13+/m0/s1/i15+2
InChIKeyFBUQFACZLBLLRN-VDHCOQFTSA-N
XLogP2.89
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[(2S,3S)-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]pentan-1-one
CID 101178317
ethane;1-phenylpentan-1-one
CID 143728184
N-hydroxy-N-phenylpentanamide
CID 13199036
1-(9H-xanthen-9-yl)pentan-1-one
CID 141493444
2-deuterio-1,3-dihydroisoindole;pentanoic acid
CID 175691551
1-dodecyl-3-nonadecyl-2-phenyl-2H-imidazole
CID 69388228
2-[hydroxy(phenyl)methylidene]heptanoic acid
CID 70376341
2-phenyl-1-tetradecyl-3-tridecyl-2H-imidazole
CID 69390233
1-heptadecyl-3-nonadecyl-2-phenyl-2H-imidazole
CID 69388930
1-dodecyl-3-pentyl-2-phenyl-2H-imidazole
CID 69395234
1-nonadecyl-2-phenyl-3-undecyl-2H-imidazole
CID 69392101
1-nonadecyl-3-pentyl-2-phenyl-2H-imidazole
CID 69388313

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-3-phenyl(118O)oxiran-2-yl]pentan-1-one?
The IUPAC name of 1-[(2S,3S)-3-phenyl(118O)oxiran-2-yl]pentan-1-one (CID 135952392) is 1-[(2S,3S)-3-phenyl(118O)oxiran-2-yl]pentan-1-one.
What is the SMILES notation for 1-[(2S,3S)-3-phenyl(118O)oxiran-2-yl]pentan-1-one?
The canonical SMILES for 1-[(2S,3S)-3-phenyl(118O)oxiran-2-yl]pentan-1-one is CCCCC(=O)[C@H]1[18O][C@H]1c1ccccc1.
What is the InChIKey of 1-[(2S,3S)-3-phenyl(118O)oxiran-2-yl]pentan-1-one?
The InChIKey is FBUQFACZLBLLRN-VDHCOQFTSA-N. The full InChI is InChI=1S/C13H16O2/c1-2-3-9-11(14)13-12(15-13)10-7-5-4-6-8-10/h4-8,12-13H,2-3,9H2,1H3/t12-,13+/m0/s1/i15+2.
What are the key properties of 1-[(2S,3S)-3-phenyl(118O)oxiran-2-yl]pentan-1-one?
1-[(2S,3S)-3-phenyl(118O)oxiran-2-yl]pentan-1-one has a molecular weight of 206.27 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-3-phenyl(118O)oxiran-2-yl]pentan-1-one is sourced from PubChem (CID 135952392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).