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

C12H16O3 — CID 121000774

IUPAC[(2S,3R)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol
SMILESC[C@]1(COCc2ccccc2)O[C@H]1CO
InChIInChI=1S/C12H16O3/c1-12(11(7-13)15-12)9-14-8-10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3/t11-,12+/m0/s1
InChIKeyRGHRZVCFEFJXBG-NWDGAFQWSA-N
MW208.26 g/mol
LogP1.35
Rot. Bonds5

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

[(2S,3R)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol (PubChem CID 121000774) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is [(2S,3R)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3R)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol
PubChem CID121000774
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name[(2S,3R)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol
SMILESC[C@]1(COCc2ccccc2)O[C@H]1CO
InChIInChI=1S/C12H16O3/c1-12(11(7-13)15-12)9-14-8-10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3/t11-,12+/m0/s1
InChIKeyRGHRZVCFEFJXBG-NWDGAFQWSA-N
XLogP1.35
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol?
The IUPAC name of [(2S,3R)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol (CID 121000774) is [(2S,3R)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol.
What is the SMILES notation for [(2S,3R)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol?
The canonical SMILES for [(2S,3R)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol is C[C@]1(COCc2ccccc2)O[C@H]1CO.
What is the InChIKey of [(2S,3R)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol?
The InChIKey is RGHRZVCFEFJXBG-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H16O3/c1-12(11(7-13)15-12)9-14-8-10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3/t11-,12+/m0/s1.
What are the key properties of [(2S,3R)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol?
[(2S,3R)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol has a molecular weight of 208.26 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol is sourced from PubChem (CID 121000774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).