2-[(2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-5-methylphenol

C15H22O2 — CID 71458646

IUPAC2-[(2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-5-methylphenol
SMILESCc1ccc([C@@H](C)CC[C@H]2OC2(C)C)c(O)c1
InChIInChI=1S/C15H22O2/c1-10-5-7-12(13(16)9-10)11(2)6-8-14-15(3,4)17-14/h5,7,9,11,14,16H,6,8H2,1-4H3/t11-,14+/m0/s1
InChIKeyUQPUIYSLIAOKCT-SMDDNHRTSA-N
MW234.34 g/mol
LogP3.76
Rot. Bonds4

About 2-[(2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-5-methylphenol

2-[(2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-5-methylphenol (PubChem CID 71458646) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 2-[(2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-5-methylphenol.

Molecular Properties

Compound Name2-[(2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-5-methylphenol
PubChem CID71458646
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name2-[(2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-5-methylphenol
SMILESCc1ccc([C@@H](C)CC[C@H]2OC2(C)C)c(O)c1
InChIInChI=1S/C15H22O2/c1-10-5-7-12(13(16)9-10)11(2)6-8-14-15(3,4)17-14/h5,7,9,11,14,16H,6,8H2,1-4H3/t11-,14+/m0/s1
InChIKeyUQPUIYSLIAOKCT-SMDDNHRTSA-N
XLogP3.76
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]phenol
CID 134895154
5-methyl-2-propan-2-ylphenol;zinc
CID 160855786
bis(5-methyl-2-propan-2-ylphenol);dihydroiodide
CID 69164517
cobalt;bis(5-methyl-2-propan-2-ylphenol)
CID 156896903
2-(1-amino-2-methylpropyl)-5-methylphenol
CID 55283226
2-[1-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]ethyl]-5-methylphenol
CID 114629009
zinc;5-methyl-2-propan-2-ylphenol;oxygen(2-)
CID 162244199
5-methyl-2-pentan-3-ylphenol
CID 67240040
(3R)-2,2-dimethyl-3-(3-methylbutyl)oxirane
CID 59051060
2-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]-5-methylphenol
CID 23426971
4-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]benzaldehyde
CID 91747470
2-[1-(2-ethylmorpholin-4-yl)ethyl]-5-methylphenol
CID 82976718

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-5-methylphenol?
The IUPAC name of 2-[(2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-5-methylphenol (CID 71458646) is 2-[(2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-5-methylphenol.
What is the SMILES notation for 2-[(2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-5-methylphenol?
The canonical SMILES for 2-[(2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-5-methylphenol is Cc1ccc([C@@H](C)CC[C@H]2OC2(C)C)c(O)c1.
What is the InChIKey of 2-[(2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-5-methylphenol?
The InChIKey is UQPUIYSLIAOKCT-SMDDNHRTSA-N. The full InChI is InChI=1S/C15H22O2/c1-10-5-7-12(13(16)9-10)11(2)6-8-14-15(3,4)17-14/h5,7,9,11,14,16H,6,8H2,1-4H3/t11-,14+/m0/s1.
What are the key properties of 2-[(2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-5-methylphenol?
2-[(2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-5-methylphenol has a molecular weight of 234.34 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-5-methylphenol is sourced from PubChem (CID 71458646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).