2-[[4-[3,5-dimethyl-4-(oxiran-2-ylmethyl)phenyl]-2,6-dimethylphenyl]methyl]oxirane

C22H26O2 — CID 87145262

IUPAC2-[[4-[3,5-dimethyl-4-(oxiran-2-ylmethyl)phenyl]-2,6-dimethylphenyl]methyl]oxirane
SMILESCc1cc(-c2cc(C)c(CC3CO3)c(C)c2)cc(C)c1CC1CO1
InChIInChI=1S/C22H26O2/c1-13-5-17(6-14(2)21(13)9-19-11-23-19)18-7-15(3)22(16(4)8-18)10-20-12-24-20/h5-8,19-20H,9-12H2,1-4H3
InChIKeyXGYZGXHSCJSEBK-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.47
Rot. Bonds5

About 2-[[4-[3,5-dimethyl-4-(oxiran-2-ylmethyl)phenyl]-2,6-dimethylphenyl]methyl]oxirane

2-[[4-[3,5-dimethyl-4-(oxiran-2-ylmethyl)phenyl]-2,6-dimethylphenyl]methyl]oxirane (PubChem CID 87145262) has the molecular formula C22H26O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 2-[[4-[3,5-dimethyl-4-(oxiran-2-ylmethyl)phenyl]-2,6-dimethylphenyl]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-[3,5-dimethyl-4-(oxiran-2-ylmethyl)phenyl]-2,6-dimethylphenyl]methyl]oxirane
PubChem CID87145262
Molecular FormulaC22H26O2
Molecular Weight322.45 g/mol
Exact Mass322.19
IUPAC Name2-[[4-[3,5-dimethyl-4-(oxiran-2-ylmethyl)phenyl]-2,6-dimethylphenyl]methyl]oxirane
SMILESCc1cc(-c2cc(C)c(CC3CO3)c(C)c2)cc(C)c1CC1CO1
InChIInChI=1S/C22H26O2/c1-13-5-17(6-14(2)21(13)9-19-11-23-19)18-7-15(3)22(16(4)8-18)10-20-12-24-20/h5-8,19-20H,9-12H2,1-4H3
InChIKeyXGYZGXHSCJSEBK-UHFFFAOYSA-N
XLogP4.47
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.47
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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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3,5-dimethyl-4-(oxiran-2-ylmethyl)phenyl]-2,6-dimethylphenyl]methyl]oxirane?
The IUPAC name of 2-[[4-[3,5-dimethyl-4-(oxiran-2-ylmethyl)phenyl]-2,6-dimethylphenyl]methyl]oxirane (CID 87145262) is 2-[[4-[3,5-dimethyl-4-(oxiran-2-ylmethyl)phenyl]-2,6-dimethylphenyl]methyl]oxirane.
What is the SMILES notation for 2-[[4-[3,5-dimethyl-4-(oxiran-2-ylmethyl)phenyl]-2,6-dimethylphenyl]methyl]oxirane?
The canonical SMILES for 2-[[4-[3,5-dimethyl-4-(oxiran-2-ylmethyl)phenyl]-2,6-dimethylphenyl]methyl]oxirane is Cc1cc(-c2cc(C)c(CC3CO3)c(C)c2)cc(C)c1CC1CO1.
What is the InChIKey of 2-[[4-[3,5-dimethyl-4-(oxiran-2-ylmethyl)phenyl]-2,6-dimethylphenyl]methyl]oxirane?
The InChIKey is XGYZGXHSCJSEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O2/c1-13-5-17(6-14(2)21(13)9-19-11-23-19)18-7-15(3)22(16(4)8-18)10-20-12-24-20/h5-8,19-20H,9-12H2,1-4H3.
What are the key properties of 2-[[4-[3,5-dimethyl-4-(oxiran-2-ylmethyl)phenyl]-2,6-dimethylphenyl]methyl]oxirane?
2-[[4-[3,5-dimethyl-4-(oxiran-2-ylmethyl)phenyl]-2,6-dimethylphenyl]methyl]oxirane has a molecular weight of 322.45 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3,5-dimethyl-4-(oxiran-2-ylmethyl)phenyl]-2,6-dimethylphenyl]methyl]oxirane is sourced from PubChem (CID 87145262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).