phenyl-[(2R,3S)-3-[(E)-prop-1-enyl]oxiran-2-yl]methanone

C12H12O2 — CID 131845340

IUPACphenyl-[(2R,3S)-3-[(E)-prop-1-enyl]oxiran-2-yl]methanone
SMILESC/C=C/[C@@H]1O[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C12H12O2/c1-2-6-10-12(14-10)11(13)9-7-4-3-5-8-9/h2-8,10,12H,1H3/b6-2+/t10-,12+/m0/s1
InChIKeyLIYSPDHXPRDQGM-SHLDSEAOSA-N
MW188.23 g/mol
LogP2.21
Rot. Bonds3

About phenyl-[(2R,3S)-3-[(E)-prop-1-enyl]oxiran-2-yl]methanone

phenyl-[(2R,3S)-3-[(E)-prop-1-enyl]oxiran-2-yl]methanone (PubChem CID 131845340) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is phenyl-[(2R,3S)-3-[(E)-prop-1-enyl]oxiran-2-yl]methanone.

Molecular Properties

Compound Namephenyl-[(2R,3S)-3-[(E)-prop-1-enyl]oxiran-2-yl]methanone
PubChem CID131845340
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Namephenyl-[(2R,3S)-3-[(E)-prop-1-enyl]oxiran-2-yl]methanone
SMILESC/C=C/[C@@H]1O[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C12H12O2/c1-2-6-10-12(14-10)11(13)9-7-4-3-5-8-9/h2-8,10,12H,1H3/b6-2+/t10-,12+/m0/s1
InChIKeyLIYSPDHXPRDQGM-SHLDSEAOSA-N
XLogP2.21
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R)-3-ethyloxiran-2-yl]-phenylmethanone
CID 10866861
[(2S,3R)-3-[4-[(2S,3S)-3-benzoyloxiran-2-yl]phenyl]oxiran-2-yl]-phenylmethanone
CID 135504692
phenyl-[(2S,3R)-3-phenyloxiran-2-yl]methanone
CID 728561
(2S,3S)-3-benzoyloxirane-2-carboxamide
CID 22806306
phenyl-(5-phenyl-2-propan-2-yl-1,3-dioxolan-4-yl)methanone
CID 67914032
[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]-phenylmethanone
CID 101254811
[(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-phenylmethanone
CID 12031052
[(2S,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-phenylmethanone
CID 765186
phenyl-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methanone
CID 146166302
[(2R,3R)-3-(furan-2-yl)oxiran-2-yl]-phenylmethanone
CID 23268375
[(2S,3S)-3-(2-bromophenyl)oxiran-2-yl]-phenylmethanone
CID 46245357
[(2S,4R,5R)-2-benzoyl-5-(4-fluorobenzoyl)-1,3-dioxolan-4-yl]-phenylmethanone
CID 25112566

Frequently Asked Questions

What is the IUPAC name of phenyl-[(2R,3S)-3-[(E)-prop-1-enyl]oxiran-2-yl]methanone?
The IUPAC name of phenyl-[(2R,3S)-3-[(E)-prop-1-enyl]oxiran-2-yl]methanone (CID 131845340) is phenyl-[(2R,3S)-3-[(E)-prop-1-enyl]oxiran-2-yl]methanone.
What is the SMILES notation for phenyl-[(2R,3S)-3-[(E)-prop-1-enyl]oxiran-2-yl]methanone?
The canonical SMILES for phenyl-[(2R,3S)-3-[(E)-prop-1-enyl]oxiran-2-yl]methanone is C/C=C/[C@@H]1O[C@H]1C(=O)c1ccccc1.
What is the InChIKey of phenyl-[(2R,3S)-3-[(E)-prop-1-enyl]oxiran-2-yl]methanone?
The InChIKey is LIYSPDHXPRDQGM-SHLDSEAOSA-N. The full InChI is InChI=1S/C12H12O2/c1-2-6-10-12(14-10)11(13)9-7-4-3-5-8-9/h2-8,10,12H,1H3/b6-2+/t10-,12+/m0/s1.
What are the key properties of phenyl-[(2R,3S)-3-[(E)-prop-1-enyl]oxiran-2-yl]methanone?
phenyl-[(2R,3S)-3-[(E)-prop-1-enyl]oxiran-2-yl]methanone has a molecular weight of 188.23 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[(2R,3S)-3-[(E)-prop-1-enyl]oxiran-2-yl]methanone is sourced from PubChem (CID 131845340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).