[(2R,3S)-3-deuteriooxiran-2-yl]-phenylmethanone

C9H8O2 — CID 101354786

IUPAC[(2R,3S)-3-deuteriooxiran-2-yl]-phenylmethanone
SMILES[2H][C@@H]1O[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C9H8O2/c10-9(8-6-11-8)7-4-2-1-3-5-7/h1-5,8H,6H2/t8-/m1/s1/i6D/t6-,8+/m0
InChIKeyBWQNUTOXKGPMMU-WVCCJZRMSA-N
MW149.17 g/mol
LogP1.27
Rot. Bonds2

About [(2R,3S)-3-deuteriooxiran-2-yl]-phenylmethanone

[(2R,3S)-3-deuteriooxiran-2-yl]-phenylmethanone (PubChem CID 101354786) has the molecular formula C9H8O2 and a molecular weight of 149.17 g/mol. Its IUPAC name is [(2R,3S)-3-deuteriooxiran-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2R,3S)-3-deuteriooxiran-2-yl]-phenylmethanone
PubChem CID101354786
Molecular FormulaC9H8O2
Molecular Weight149.17 g/mol
Exact Mass149.06
IUPAC Name[(2R,3S)-3-deuteriooxiran-2-yl]-phenylmethanone
SMILES[2H][C@@H]1O[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C9H8O2/c10-9(8-6-11-8)7-4-2-1-3-5-7/h1-5,8H,6H2/t8-/m1/s1/i6D/t6-,8+/m0
InChIKeyBWQNUTOXKGPMMU-WVCCJZRMSA-N
XLogP1.27
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.17
LogP ≤ 51.27
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

oxiran-2-yl(phenyl)methanone
CID 11788375
(4,5-dimethyl-3,6-dihydro-2H-pyran-2-yl)-phenylmethanone
CID 78068098
(4-methyl-3,6-dihydro-2H-pyran-2-yl)-phenylmethanone
CID 10512299
(4-benzoylcyclohexyl)-phenylmethanone
CID 24722598
[(1R,2R)-2-benzoylcyclopropyl]-phenylmethanone
CID 12564065
oxiran-2-yl-(4-phenoxyphenyl)methanone
CID 116826428
(2,4-dihydroxyoxolan-3-yl)-phenylmethanone
CID 174518097
[(2S)-4-benzylmorpholin-2-yl]-phenylmethanone;(4-benzylmorpholin-2-yl)-phenylmethanone
CID 158902777
[(1R,2R,3S,4R)-3-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone
CID 98136767
1,3-oxazolidin-2-yl(phenyl)methanone
CID 154118649
phenyl-(2-phenyloxolan-3-yl)methanone
CID 73097073
[(2S,3R)-2,3-diphenylcyclopropyl]-phenylmethanone
CID 13111202

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-deuteriooxiran-2-yl]-phenylmethanone?
The IUPAC name of [(2R,3S)-3-deuteriooxiran-2-yl]-phenylmethanone (CID 101354786) is [(2R,3S)-3-deuteriooxiran-2-yl]-phenylmethanone.
What is the SMILES notation for [(2R,3S)-3-deuteriooxiran-2-yl]-phenylmethanone?
The canonical SMILES for [(2R,3S)-3-deuteriooxiran-2-yl]-phenylmethanone is [2H][C@@H]1O[C@H]1C(=O)c1ccccc1.
What is the InChIKey of [(2R,3S)-3-deuteriooxiran-2-yl]-phenylmethanone?
The InChIKey is BWQNUTOXKGPMMU-WVCCJZRMSA-N. The full InChI is InChI=1S/C9H8O2/c10-9(8-6-11-8)7-4-2-1-3-5-7/h1-5,8H,6H2/t8-/m1/s1/i6D/t6-,8+/m0.
What are the key properties of [(2R,3S)-3-deuteriooxiran-2-yl]-phenylmethanone?
[(2R,3S)-3-deuteriooxiran-2-yl]-phenylmethanone has a molecular weight of 149.17 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-deuteriooxiran-2-yl]-phenylmethanone is sourced from PubChem (CID 101354786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).