(2S,3S)-2-[(3,5-dimethylphenoxy)methyl]-3-phenyloxirane

C17H18O2 — CID 132544349

IUPAC(2S,3S)-2-[(3,5-dimethylphenoxy)methyl]-3-phenyloxirane
SMILESCc1cc(C)cc(OC[C@@H]2O[C@H]2c2ccccc2)c1
InChIInChI=1S/C17H18O2/c1-12-8-13(2)10-15(9-12)18-11-16-17(19-16)14-6-4-3-5-7-14/h3-10,16-17H,11H2,1-2H3/t16-,17-/m0/s1
InChIKeySYBWJHHWMTTYEN-IRXDYDNUSA-N
MW254.33 g/mol
LogP3.82
Rot. Bonds4

About (2S,3S)-2-[(3,5-dimethylphenoxy)methyl]-3-phenyloxirane

(2S,3S)-2-[(3,5-dimethylphenoxy)methyl]-3-phenyloxirane (PubChem CID 132544349) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is (2S,3S)-2-[(3,5-dimethylphenoxy)methyl]-3-phenyloxirane.

Molecular Properties

Compound Name(2S,3S)-2-[(3,5-dimethylphenoxy)methyl]-3-phenyloxirane
PubChem CID132544349
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name(2S,3S)-2-[(3,5-dimethylphenoxy)methyl]-3-phenyloxirane
SMILESCc1cc(C)cc(OC[C@@H]2O[C@H]2c2ccccc2)c1
InChIInChI=1S/C17H18O2/c1-12-8-13(2)10-15(9-12)18-11-16-17(19-16)14-6-4-3-5-7-14/h3-10,16-17H,11H2,1-2H3/t16-,17-/m0/s1
InChIKeySYBWJHHWMTTYEN-IRXDYDNUSA-N
XLogP3.82
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.82
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

2-[(2-methylpropan-2-yl)oxymethyl]-3-phenyloxirane
CID 141414590
2-phenyl-3-(trityloxymethyl)oxirane
CID 23443485
2-methyl-3-[(3-methylphenoxy)methyl]oxirane
CID 12882728
2-[(2,2-dimethylcyclopropyl)methoxymethyl]-3-phenyloxirane
CID 20591378
(2R,3S)-2-(chloromethyl)-3-phenyloxirane
CID 55301046
(2S,3R)-2-(chloromethyl)-3-phenyloxirane
CID 11052058
[(2R,3R)-3-(3-methylphenyl)oxiran-2-yl]methanol
CID 54327905
1,3-dimethyl-5-(phenylmethoxymethoxy)benzene
CID 102940828
ethane;2-(3-phenyloxiran-2-yl)ethanol
CID 143522200
1-[2-(3,5-dimethylphenoxy)ethoxy]-3,5-dimethylbenzene
CID 2944428
2-(4-methylphenyl)-3-phenyloxirane
CID 602487
1,3-bis[[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]-5-methylbenzene
CID 102395902

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(3,5-dimethylphenoxy)methyl]-3-phenyloxirane?
The IUPAC name of (2S,3S)-2-[(3,5-dimethylphenoxy)methyl]-3-phenyloxirane (CID 132544349) is (2S,3S)-2-[(3,5-dimethylphenoxy)methyl]-3-phenyloxirane.
What is the SMILES notation for (2S,3S)-2-[(3,5-dimethylphenoxy)methyl]-3-phenyloxirane?
The canonical SMILES for (2S,3S)-2-[(3,5-dimethylphenoxy)methyl]-3-phenyloxirane is Cc1cc(C)cc(OC[C@@H]2O[C@H]2c2ccccc2)c1.
What is the InChIKey of (2S,3S)-2-[(3,5-dimethylphenoxy)methyl]-3-phenyloxirane?
The InChIKey is SYBWJHHWMTTYEN-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H18O2/c1-12-8-13(2)10-15(9-12)18-11-16-17(19-16)14-6-4-3-5-7-14/h3-10,16-17H,11H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of (2S,3S)-2-[(3,5-dimethylphenoxy)methyl]-3-phenyloxirane?
(2S,3S)-2-[(3,5-dimethylphenoxy)methyl]-3-phenyloxirane has a molecular weight of 254.33 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(3,5-dimethylphenoxy)methyl]-3-phenyloxirane is sourced from PubChem (CID 132544349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).