(2S)-2-[[(1R)-1-(4-tert-butylphenyl)ethoxy]methyl]oxirane

C15H22O2 — CID 97180279

IUPAC(2S)-2-[[(1R)-1-(4-tert-butylphenyl)ethoxy]methyl]oxirane
SMILESC[C@@H](OC[C@@H]1CO1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H22O2/c1-11(16-9-14-10-17-14)12-5-7-13(8-6-12)15(2,3)4/h5-8,11,14H,9-10H2,1-4H3/t11-,14-/m1/s1
InChIKeyAHIRVZBMMSIPGC-BXUZGUMPSA-N
MW234.34 g/mol
LogP3.46
Rot. Bonds4

About (2S)-2-[[(1R)-1-(4-tert-butylphenyl)ethoxy]methyl]oxirane

(2S)-2-[[(1R)-1-(4-tert-butylphenyl)ethoxy]methyl]oxirane (PubChem CID 97180279) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (2S)-2-[[(1R)-1-(4-tert-butylphenyl)ethoxy]methyl]oxirane.

Molecular Properties

Compound Name(2S)-2-[[(1R)-1-(4-tert-butylphenyl)ethoxy]methyl]oxirane
PubChem CID97180279
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(2S)-2-[[(1R)-1-(4-tert-butylphenyl)ethoxy]methyl]oxirane
SMILESC[C@@H](OC[C@@H]1CO1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H22O2/c1-11(16-9-14-10-17-14)12-5-7-13(8-6-12)15(2,3)4/h5-8,11,14H,9-10H2,1-4H3/t11-,14-/m1/s1
InChIKeyAHIRVZBMMSIPGC-BXUZGUMPSA-N
XLogP3.46
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.46
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

(2S)-2-[[(1R)-1-(4-methylphenyl)ethoxy]methyl]oxirane
CID 97180239
(2S)-2-[[(1S)-1-(4-chlorophenyl)ethoxy]methyl]oxirane
CID 2507807
(2R)-2-[[(1R)-1-(4-tert-butylphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
CID 97179964
2-[2-[4-[2-methyl-3-[4-[2-[4-[1-(oxiran-2-ylmethoxy)ethyl]phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yloxymethyl]oxirane
CID 174290606
(2R)-2-[[(1S)-1-(3,4-dimethoxyphenyl)ethoxy]methyl]oxirane
CID 97180237
2-[1-(3,4-dimethoxyphenyl)ethoxymethyl]oxirane
CID 102548273
2-methyl-3-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenol
CID 89046389
2-[[4-(1-methoxyethyl)phenoxy]methyl]oxirane
CID 22359743
(2R)-2-[[(1R)-1-(2-bromo-3-fluoro-4-methylphenyl)ethoxy]methyl]oxirane
CID 58572447
2-[1-(2-methoxyphenyl)ethoxymethyl]oxirane
CID 22382426
(2S)-2-[[(1S)-1-(2-chlorophenyl)ethoxy]methyl]oxirane
CID 97180205
(2R)-2-[[(1S)-1-(2-methoxyphenyl)ethoxy]methyl]oxirane
CID 97180222

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-1-(4-tert-butylphenyl)ethoxy]methyl]oxirane?
The IUPAC name of (2S)-2-[[(1R)-1-(4-tert-butylphenyl)ethoxy]methyl]oxirane (CID 97180279) is (2S)-2-[[(1R)-1-(4-tert-butylphenyl)ethoxy]methyl]oxirane.
What is the SMILES notation for (2S)-2-[[(1R)-1-(4-tert-butylphenyl)ethoxy]methyl]oxirane?
The canonical SMILES for (2S)-2-[[(1R)-1-(4-tert-butylphenyl)ethoxy]methyl]oxirane is C[C@@H](OC[C@@H]1CO1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2S)-2-[[(1R)-1-(4-tert-butylphenyl)ethoxy]methyl]oxirane?
The InChIKey is AHIRVZBMMSIPGC-BXUZGUMPSA-N. The full InChI is InChI=1S/C15H22O2/c1-11(16-9-14-10-17-14)12-5-7-13(8-6-12)15(2,3)4/h5-8,11,14H,9-10H2,1-4H3/t11-,14-/m1/s1.
What are the key properties of (2S)-2-[[(1R)-1-(4-tert-butylphenyl)ethoxy]methyl]oxirane?
(2S)-2-[[(1R)-1-(4-tert-butylphenyl)ethoxy]methyl]oxirane has a molecular weight of 234.34 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R)-1-(4-tert-butylphenyl)ethoxy]methyl]oxirane is sourced from PubChem (CID 97180279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).