1-[(2S,3R)-3-(3-phenylmethoxypropyl)oxiran-2-yl]ethanone

C14H18O3 — CID 135054286

IUPAC1-[(2S,3R)-3-(3-phenylmethoxypropyl)oxiran-2-yl]ethanone
SMILESCC(=O)[C@H]1O[C@@H]1CCCOCc1ccccc1
InChIInChI=1S/C14H18O3/c1-11(15)14-13(17-14)8-5-9-16-10-12-6-3-2-4-7-12/h2-4,6-7,13-14H,5,8-10H2,1H3/t13-,14-/m1/s1
InChIKeyJJOWYXRCELNYMN-ZIAGYGMSSA-N
MW234.29 g/mol
LogP2.34
Rot. Bonds7

About 1-[(2S,3R)-3-(3-phenylmethoxypropyl)oxiran-2-yl]ethanone

1-[(2S,3R)-3-(3-phenylmethoxypropyl)oxiran-2-yl]ethanone (PubChem CID 135054286) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 1-[(2S,3R)-3-(3-phenylmethoxypropyl)oxiran-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R)-3-(3-phenylmethoxypropyl)oxiran-2-yl]ethanone
PubChem CID135054286
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name1-[(2S,3R)-3-(3-phenylmethoxypropyl)oxiran-2-yl]ethanone
SMILESCC(=O)[C@H]1O[C@@H]1CCCOCc1ccccc1
InChIInChI=1S/C14H18O3/c1-11(15)14-13(17-14)8-5-9-16-10-12-6-3-2-4-7-12/h2-4,6-7,13-14H,5,8-10H2,1H3/t13-,14-/m1/s1
InChIKeyJJOWYXRCELNYMN-ZIAGYGMSSA-N
XLogP2.34
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-phenylethyl)oxiran-2-yl]ethanone
CID 12794803
2-phenyl-3-(3-phenylmethoxypropyl)oxirane
CID 13389573
acetic acid;butoxymethylbenzene
CID 139463153
(2R,3S)-2-(1-iodoethenyl)-3-[4-(phenylmethoxymethoxy)butyl]oxirane
CID 15737546
acetic acid;5-phenylmethoxypentan-1-ol
CID 71441282
methyl (2S,3R)-3-(phenylmethoxymethyl)oxirane-2-carboxylate
CID 101113540
methyl (4S,5S)-2-phenyl-5-(3-phenylmethoxypropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 11142748
acetic acid;phenylmethoxymethylbenzene
CID 175214238
methyl (2R,3S)-3-methyl-2-(3-phenylmethoxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 15984755
[(2R,3S)-3-[(E)-5-phenylmethoxypent-2-en-2-yl]oxiran-2-yl]methanol
CID 15881326
1-[(4R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]ethanone
CID 155933007
1-[(1R,2R)-4-(hydroxymethyl)-2-(3-phenylmethoxypropyl)cyclohex-3-en-1-yl]ethanone
CID 101016433

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-(3-phenylmethoxypropyl)oxiran-2-yl]ethanone?
The IUPAC name of 1-[(2S,3R)-3-(3-phenylmethoxypropyl)oxiran-2-yl]ethanone (CID 135054286) is 1-[(2S,3R)-3-(3-phenylmethoxypropyl)oxiran-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R)-3-(3-phenylmethoxypropyl)oxiran-2-yl]ethanone?
The canonical SMILES for 1-[(2S,3R)-3-(3-phenylmethoxypropyl)oxiran-2-yl]ethanone is CC(=O)[C@H]1O[C@@H]1CCCOCc1ccccc1.
What is the InChIKey of 1-[(2S,3R)-3-(3-phenylmethoxypropyl)oxiran-2-yl]ethanone?
The InChIKey is JJOWYXRCELNYMN-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H18O3/c1-11(15)14-13(17-14)8-5-9-16-10-12-6-3-2-4-7-12/h2-4,6-7,13-14H,5,8-10H2,1H3/t13-,14-/m1/s1.
What are the key properties of 1-[(2S,3R)-3-(3-phenylmethoxypropyl)oxiran-2-yl]ethanone?
1-[(2S,3R)-3-(3-phenylmethoxypropyl)oxiran-2-yl]ethanone has a molecular weight of 234.29 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-(3-phenylmethoxypropyl)oxiran-2-yl]ethanone is sourced from PubChem (CID 135054286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).