2-[[2-methyl-4-[3,3,5-trimethyl-4-(oxiran-2-ylmethoxy)cyclohexa-1,4-dien-1-yl]phenoxy]methyl]oxirane

C22H28O4 — CID 22996808

IUPAC2-[[2-methyl-4-[3,3,5-trimethyl-4-(oxiran-2-ylmethoxy)cyclohexa-1,4-dien-1-yl]phenoxy]methyl]oxirane
SMILESCC1=C(OCC2CO2)C(C)(C)C=C(c2ccc(OCC3CO3)c(C)c2)C1
InChIInChI=1S/C22H28O4/c1-14-7-16(5-6-20(14)25-12-18-10-23-18)17-8-15(2)21(22(3,4)9-17)26-13-19-11-24-19/h5-7,9,18-19H,8,10-13H2,1-4H3
InChIKeyYASOVZOEYNUKHO-UHFFFAOYSA-N
MW356.46 g/mol
LogP4.28
Rot. Bonds7

About 2-[[2-methyl-4-[3,3,5-trimethyl-4-(oxiran-2-ylmethoxy)cyclohexa-1,4-dien-1-yl]phenoxy]methyl]oxirane

2-[[2-methyl-4-[3,3,5-trimethyl-4-(oxiran-2-ylmethoxy)cyclohexa-1,4-dien-1-yl]phenoxy]methyl]oxirane (PubChem CID 22996808) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is 2-[[2-methyl-4-[3,3,5-trimethyl-4-(oxiran-2-ylmethoxy)cyclohexa-1,4-dien-1-yl]phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[2-methyl-4-[3,3,5-trimethyl-4-(oxiran-2-ylmethoxy)cyclohexa-1,4-dien-1-yl]phenoxy]methyl]oxirane
PubChem CID22996808
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name2-[[2-methyl-4-[3,3,5-trimethyl-4-(oxiran-2-ylmethoxy)cyclohexa-1,4-dien-1-yl]phenoxy]methyl]oxirane
SMILESCC1=C(OCC2CO2)C(C)(C)C=C(c2ccc(OCC3CO3)c(C)c2)C1
InChIInChI=1S/C22H28O4/c1-14-7-16(5-6-20(14)25-12-18-10-23-18)17-8-15(2)21(22(3,4)9-17)26-13-19-11-24-19/h5-7,9,18-19H,8,10-13H2,1-4H3
InChIKeyYASOVZOEYNUKHO-UHFFFAOYSA-N
XLogP4.28
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2,6-dimethyl-4-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]phenoxy]methyl]oxirane
CID 142851433
2-[2-[2-methyl-4-[3,5,5-trimethyl-4-[2-(oxiran-2-yl)ethoxy]cyclohexa-1,3-dien-1-yl]phenoxy]ethyl]oxirane
CID 87603731
2-[[2-methyl-4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 59027775
1-[2-methyl-4-[2-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 134424160
2-[[2-methyl-4-[[10-[[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]anthracen-9-yl]methyl]phenoxy]methyl]oxirane
CID 157341670
(4R)-2,2-dimethyl-4-[[2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]methyl]-1,3-dioxolane
CID 162603257
2-[[2-methyl-4-[2-(oxiran-2-ylmethoxy)ethyl]phenoxy]methyl]oxirane
CID 170966113
2-[[2-methyl-4-[2-[4-(oxiran-2-ylmethoxy)-3-(oxiran-2-ylmethyl)phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 90250195
4-amino-2-iodo-6-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]-3-(oxiran-2-ylmethoxy)benzenethiol
CID 129210392
bis(2-[(2-methylphenoxy)methyl]oxirane);propane
CID 91036467
2-[[2-methyl-4-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexyl]phenoxy]methyl]oxirane
CID 23143354
2-[[2,4-bis-(4-methylphenyl)sulfonylphenoxy]methyl]oxirane
CID 19349206

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-4-[3,3,5-trimethyl-4-(oxiran-2-ylmethoxy)cyclohexa-1,4-dien-1-yl]phenoxy]methyl]oxirane?
The IUPAC name of 2-[[2-methyl-4-[3,3,5-trimethyl-4-(oxiran-2-ylmethoxy)cyclohexa-1,4-dien-1-yl]phenoxy]methyl]oxirane (CID 22996808) is 2-[[2-methyl-4-[3,3,5-trimethyl-4-(oxiran-2-ylmethoxy)cyclohexa-1,4-dien-1-yl]phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[2-methyl-4-[3,3,5-trimethyl-4-(oxiran-2-ylmethoxy)cyclohexa-1,4-dien-1-yl]phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[2-methyl-4-[3,3,5-trimethyl-4-(oxiran-2-ylmethoxy)cyclohexa-1,4-dien-1-yl]phenoxy]methyl]oxirane is CC1=C(OCC2CO2)C(C)(C)C=C(c2ccc(OCC3CO3)c(C)c2)C1.
What is the InChIKey of 2-[[2-methyl-4-[3,3,5-trimethyl-4-(oxiran-2-ylmethoxy)cyclohexa-1,4-dien-1-yl]phenoxy]methyl]oxirane?
The InChIKey is YASOVZOEYNUKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4/c1-14-7-16(5-6-20(14)25-12-18-10-23-18)17-8-15(2)21(22(3,4)9-17)26-13-19-11-24-19/h5-7,9,18-19H,8,10-13H2,1-4H3.
What are the key properties of 2-[[2-methyl-4-[3,3,5-trimethyl-4-(oxiran-2-ylmethoxy)cyclohexa-1,4-dien-1-yl]phenoxy]methyl]oxirane?
2-[[2-methyl-4-[3,3,5-trimethyl-4-(oxiran-2-ylmethoxy)cyclohexa-1,4-dien-1-yl]phenoxy]methyl]oxirane has a molecular weight of 356.46 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-4-[3,3,5-trimethyl-4-(oxiran-2-ylmethoxy)cyclohexa-1,4-dien-1-yl]phenoxy]methyl]oxirane is sourced from PubChem (CID 22996808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).