[(2S,3S)-3-(3-phenylmethoxyprop-1-en-2-yl)oxiran-2-yl]methanol

C13H16O3 — CID 11746139

IUPAC[(2S,3S)-3-(3-phenylmethoxyprop-1-en-2-yl)oxiran-2-yl]methanol
SMILESC=C(COCc1ccccc1)[C@@H]1O[C@H]1CO
InChIInChI=1S/C13H16O3/c1-10(13-12(7-14)16-13)8-15-9-11-5-3-2-4-6-11/h2-6,12-14H,1,7-9H2/t12-,13-/m0/s1
InChIKeyBGEJZSDPJZQDTM-STQMWFEESA-N
MW220.27 g/mol
LogP1.52
Rot. Bonds6

About [(2S,3S)-3-(3-phenylmethoxyprop-1-en-2-yl)oxiran-2-yl]methanol

[(2S,3S)-3-(3-phenylmethoxyprop-1-en-2-yl)oxiran-2-yl]methanol (PubChem CID 11746139) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is [(2S,3S)-3-(3-phenylmethoxyprop-1-en-2-yl)oxiran-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3S)-3-(3-phenylmethoxyprop-1-en-2-yl)oxiran-2-yl]methanol
PubChem CID11746139
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name[(2S,3S)-3-(3-phenylmethoxyprop-1-en-2-yl)oxiran-2-yl]methanol
SMILESC=C(COCc1ccccc1)[C@@H]1O[C@H]1CO
InChIInChI=1S/C13H16O3/c1-10(13-12(7-14)16-13)8-15-9-11-5-3-2-4-6-11/h2-6,12-14H,1,7-9H2/t12-,13-/m0/s1
InChIKeyBGEJZSDPJZQDTM-STQMWFEESA-N
XLogP1.52
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

[(2R,3S)-3-[(E)-5-phenylmethoxypent-2-en-2-yl]oxiran-2-yl]methanol
CID 15881326
tert-butyl-[[(2S,3S)-3-[3-[(4-methoxyphenyl)methoxy]prop-1-en-2-yl]oxiran-2-yl]methoxy]-diphenylsilane
CID 11283212
[(2R,3R)-3-(2-methylidene-4-phenylmethoxybutyl)oxiran-2-yl]methanol
CID 10890262
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
2-methylidenebut-3-enoxymethylbenzene
CID 11275317
3-(phenylmethoxymethyl)oxirane-2-carboxamide
CID 10130485
2-phenylmethoxy-N-[(3R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 58718672
(3R)-2-ethyl-3-(phenylmethoxymethyl)oxirane
CID 165104713
oxiran-2-ylmethanol;phenylmethoxymethylbenzene
CID 87861777
methyl (2S,3R)-3-(phenylmethoxymethyl)oxirane-2-carboxylate
CID 101113540
(2R,3S)-2-(1-iodoethenyl)-3-[4-(phenylmethoxymethoxy)butyl]oxirane
CID 15737546
(2S,3S,4S)-2-(hydroxymethyl)-5-phenylmethoxyoxolane-3,4-diol
CID 54063014

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(3-phenylmethoxyprop-1-en-2-yl)oxiran-2-yl]methanol?
The IUPAC name of [(2S,3S)-3-(3-phenylmethoxyprop-1-en-2-yl)oxiran-2-yl]methanol (CID 11746139) is [(2S,3S)-3-(3-phenylmethoxyprop-1-en-2-yl)oxiran-2-yl]methanol.
What is the SMILES notation for [(2S,3S)-3-(3-phenylmethoxyprop-1-en-2-yl)oxiran-2-yl]methanol?
The canonical SMILES for [(2S,3S)-3-(3-phenylmethoxyprop-1-en-2-yl)oxiran-2-yl]methanol is C=C(COCc1ccccc1)[C@@H]1O[C@H]1CO.
What is the InChIKey of [(2S,3S)-3-(3-phenylmethoxyprop-1-en-2-yl)oxiran-2-yl]methanol?
The InChIKey is BGEJZSDPJZQDTM-STQMWFEESA-N. The full InChI is InChI=1S/C13H16O3/c1-10(13-12(7-14)16-13)8-15-9-11-5-3-2-4-6-11/h2-6,12-14H,1,7-9H2/t12-,13-/m0/s1.
What are the key properties of [(2S,3S)-3-(3-phenylmethoxyprop-1-en-2-yl)oxiran-2-yl]methanol?
[(2S,3S)-3-(3-phenylmethoxyprop-1-en-2-yl)oxiran-2-yl]methanol has a molecular weight of 220.27 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(3-phenylmethoxyprop-1-en-2-yl)oxiran-2-yl]methanol is sourced from PubChem (CID 11746139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).