(2S)-2-(2-methyl-1-phenylmethoxypropan-2-yl)oxirane

C13H18O2 — CID 11020033

IUPAC(2S)-2-(2-methyl-1-phenylmethoxypropan-2-yl)oxirane
SMILESCC(C)(COCc1ccccc1)[C@H]1CO1
InChIInChI=1S/C13H18O2/c1-13(2,12-9-15-12)10-14-8-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3/t12-/m1/s1
InChIKeyYYBIDXJNXJXICJ-GFCCVEGCSA-N
MW206.29 g/mol
LogP2.63
Rot. Bonds5

About (2S)-2-(2-methyl-1-phenylmethoxypropan-2-yl)oxirane

(2S)-2-(2-methyl-1-phenylmethoxypropan-2-yl)oxirane (PubChem CID 11020033) has the molecular formula C13H18O2 and a molecular weight of 206.29 g/mol. Its IUPAC name is (2S)-2-(2-methyl-1-phenylmethoxypropan-2-yl)oxirane.

Molecular Properties

Compound Name(2S)-2-(2-methyl-1-phenylmethoxypropan-2-yl)oxirane
PubChem CID11020033
Molecular FormulaC13H18O2
Molecular Weight206.29 g/mol
Exact Mass206.13
IUPAC Name(2S)-2-(2-methyl-1-phenylmethoxypropan-2-yl)oxirane
SMILESCC(C)(COCc1ccccc1)[C@H]1CO1
InChIInChI=1S/C13H18O2/c1-13(2,12-9-15-12)10-14-8-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3/t12-/m1/s1
InChIKeyYYBIDXJNXJXICJ-GFCCVEGCSA-N
XLogP2.63
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(2S)-2-methyl-1-phenylmethoxybut-3-en-2-yl]oxirane
CID 11830926
(5R)-3-methylidene-5-(2-methyl-1-phenylmethoxypropan-2-yl)oxolan-2-one
CID 102013111
3-methylidene-5-(2-methyl-1-phenylmethoxypropan-2-yl)oxolan-2-one
CID 11817823
[3-methoxy-2-(methoxymethyl)-2-methylpropoxy]methylbenzene
CID 166487361
2,2-dimethyl-3-phenylmethoxypropanoic acid
CID 13478288
2-[3-[3-(oxiran-2-yl)-5-phenylmethoxypent-1-en-3-yl]oxy-5-phenylmethoxypent-1-en-3-yl]oxirane
CID 139632113
2-(oxiran-2-yl)-1-phenylpropan-2-amine
CID 87554885
(2S)-2-methyl-3-phenylmethoxypropane-1,2-diol
CID 101086068
(2R)-2-methyl-3-phenylmethoxypropane-1,2-diol
CID 11344600
oxiran-2-ylmethanol;phenylmethoxymethylbenzene
CID 87861777
ethane;phenylmethoxymethylbenzene
CID 90943549
3-(2-methyl-4-phenylmethoxybutan-2-yl)-1,2,4-trioxolane
CID 86629068

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methyl-1-phenylmethoxypropan-2-yl)oxirane?
The IUPAC name of (2S)-2-(2-methyl-1-phenylmethoxypropan-2-yl)oxirane (CID 11020033) is (2S)-2-(2-methyl-1-phenylmethoxypropan-2-yl)oxirane.
What is the SMILES notation for (2S)-2-(2-methyl-1-phenylmethoxypropan-2-yl)oxirane?
The canonical SMILES for (2S)-2-(2-methyl-1-phenylmethoxypropan-2-yl)oxirane is CC(C)(COCc1ccccc1)[C@H]1CO1.
What is the InChIKey of (2S)-2-(2-methyl-1-phenylmethoxypropan-2-yl)oxirane?
The InChIKey is YYBIDXJNXJXICJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18O2/c1-13(2,12-9-15-12)10-14-8-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3/t12-/m1/s1.
What are the key properties of (2S)-2-(2-methyl-1-phenylmethoxypropan-2-yl)oxirane?
(2S)-2-(2-methyl-1-phenylmethoxypropan-2-yl)oxirane has a molecular weight of 206.29 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methyl-1-phenylmethoxypropan-2-yl)oxirane is sourced from PubChem (CID 11020033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).