[(2S,3S)-3-ethenyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol

C13H16O3 — CID 11746143

IUPAC[(2S,3S)-3-ethenyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol
SMILESC=C[C@@]1(COCc2ccccc2)O[C@H]1CO
InChIInChI=1S/C13H16O3/c1-2-13(12(8-14)16-13)10-15-9-11-6-4-3-5-7-11/h2-7,12,14H,1,8-10H2/t12-,13-/m0/s1
InChIKeyPHGWAIIWCZLABK-STQMWFEESA-N
MW220.27 g/mol
LogP1.52
Rot. Bonds6

About [(2S,3S)-3-ethenyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol

[(2S,3S)-3-ethenyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol (PubChem CID 11746143) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is [(2S,3S)-3-ethenyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3S)-3-ethenyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol
PubChem CID11746143
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name[(2S,3S)-3-ethenyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol
SMILESC=C[C@@]1(COCc2ccccc2)O[C@H]1CO
InChIInChI=1S/C13H16O3/c1-2-13(12(8-14)16-13)10-15-9-11-6-4-3-5-7-11/h2-7,12,14H,1,8-10H2/t12-,13-/m0/s1
InChIKeyPHGWAIIWCZLABK-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

(2S,3S,4S)-2-ethenyl-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxolane
CID 24769812
[(2S,3R)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol
CID 121000774
(3aR,6S,6aR)-5-ethenyl-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 66892493
(2R,5S)-2-ethenyl-5-methoxy-2-(phenylmethoxymethyl)oxolane
CID 124677269
(4S)-4-methyl-4-(phenylmethoxymethyl)oxolan-2-ol
CID 15450619
[(4R,5R)-5-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 73057850
(5S)-5-ethenyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 10513737
oxiran-2-ylmethanol;phenylmethoxymethylbenzene
CID 87861777
[3-(hydroxymethyl)oxetan-3-yl]methanol;[3-(phenylmethoxymethyl)oxetan-3-yl]methanol
CID 159973315
[(2R,3R,4S,5S)-5-methoxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methanol
CID 18647750
[(4R,5S)-2,2,5-trimethyl-5-(3-phenylmethoxypropyl)-1,3-dioxolan-4-yl]methanol
CID 10968408
(E)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-enoic acid
CID 135235559

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-ethenyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol?
The IUPAC name of [(2S,3S)-3-ethenyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol (CID 11746143) is [(2S,3S)-3-ethenyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol.
What is the SMILES notation for [(2S,3S)-3-ethenyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol?
The canonical SMILES for [(2S,3S)-3-ethenyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol is C=C[C@@]1(COCc2ccccc2)O[C@H]1CO.
What is the InChIKey of [(2S,3S)-3-ethenyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol?
The InChIKey is PHGWAIIWCZLABK-STQMWFEESA-N. The full InChI is InChI=1S/C13H16O3/c1-2-13(12(8-14)16-13)10-15-9-11-6-4-3-5-7-11/h2-7,12,14H,1,8-10H2/t12-,13-/m0/s1.
What are the key properties of [(2S,3S)-3-ethenyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol?
[(2S,3S)-3-ethenyl-3-(phenylmethoxymethyl)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-ethenyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol is sourced from PubChem (CID 11746143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).