2-[[2,4-dimethyl-6-[[2-(oxiran-2-ylmethoxy)-5-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]-[3-[4-(oxiran-2-ylmethoxy)phenyl]cyclopenta-2,4-dien-1-yl]methyl]phenoxy]methyl]oxirane

C44H44O8 — CID 156545179

IUPAC2-[[2,4-dimethyl-6-[[2-(oxiran-2-ylmethoxy)-5-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]-[3-[4-(oxiran-2-ylmethoxy)phenyl]cyclopenta-2,4-dien-1-yl]methyl]phenoxy]methyl]oxirane
SMILESCc1cc(C)c(OCC2CO2)c(C(c2cc(-c3ccc(OCC4CO4)cc3)ccc2OCC2CO2)C2C=CC(c3ccc(OCC4CO4)cc3)=C2)c1
InChIInChI=1S/C44H44O8/c1-27-15-28(2)44(52-26-39-24-50-39)41(16-27)43(33-4-3-31(17-33)29-5-10-34(11-6-29)45-19-36-21-47-36)40-18-32(9-14-42(40)51-25-38-23-49-38)30-7-12-35(13-8-30)46-20-37-22-48-37/h3-18,33,36-39,43H,19-26H2,1-2H3
InChIKeyOTOHVXCEVMVNKK-UHFFFAOYSA-N
MW700.83 g/mol
LogP7.48
Rot. Bonds17

About 2-[[2,4-dimethyl-6-[[2-(oxiran-2-ylmethoxy)-5-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]-[3-[4-(oxiran-2-ylmethoxy)phenyl]cyclopenta-2,4-dien-1-yl]methyl]phenoxy]methyl]oxirane

2-[[2,4-dimethyl-6-[[2-(oxiran-2-ylmethoxy)-5-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]-[3-[4-(oxiran-2-ylmethoxy)phenyl]cyclopenta-2,4-dien-1-yl]methyl]phenoxy]methyl]oxirane (PubChem CID 156545179) has the molecular formula C44H44O8 and a molecular weight of 700.83 g/mol. Its IUPAC name is 2-[[2,4-dimethyl-6-[[2-(oxiran-2-ylmethoxy)-5-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]-[3-[4-(oxiran-2-ylmethoxy)phenyl]cyclopenta-2,4-dien-1-yl]methyl]phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[2,4-dimethyl-6-[[2-(oxiran-2-ylmethoxy)-5-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]-[3-[4-(oxiran-2-ylmethoxy)phenyl]cyclopenta-2,4-dien-1-yl]methyl]phenoxy]methyl]oxirane
PubChem CID156545179
Molecular FormulaC44H44O8
Molecular Weight700.83 g/mol
Exact Mass700.30
IUPAC Name2-[[2,4-dimethyl-6-[[2-(oxiran-2-ylmethoxy)-5-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]-[3-[4-(oxiran-2-ylmethoxy)phenyl]cyclopenta-2,4-dien-1-yl]methyl]phenoxy]methyl]oxirane
SMILESCc1cc(C)c(OCC2CO2)c(C(c2cc(-c3ccc(OCC4CO4)cc3)ccc2OCC2CO2)C2C=CC(c3ccc(OCC4CO4)cc3)=C2)c1
InChIInChI=1S/C44H44O8/c1-27-15-28(2)44(52-26-39-24-50-39)41(16-27)43(33-4-3-31(17-33)29-5-10-34(11-6-29)45-19-36-21-47-36)40-18-32(9-14-42(40)51-25-38-23-49-38)30-7-12-35(13-8-30)46-20-37-22-48-37/h3-18,33,36-39,43H,19-26H2,1-2H3
InChIKeyOTOHVXCEVMVNKK-UHFFFAOYSA-N
XLogP7.48
TPSA87.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.83
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[2,4-dimethyl-6-[[2-(oxiran-2-ylmethoxy)-5-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]-[3-[4-(oxiran-2-ylmethoxy)phenyl]cyclopenta-2,4-dien-1-yl]methyl]phenoxy]methyl]oxirane with MolForge

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Related Compounds

2-[2-[2,4-dimethyl-6-[[2-[2-(oxiran-2-ylmethoxy)ethoxy]-5-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]-[3-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]cyclopenta-2,4-dien-1-yl]methyl]phenoxy]ethoxymethyl]oxirane
CID 156545125
2-[2-[(4-ethenylphenyl)methoxy]ethoxy]-1-[[2-[2-[(4-ethenylphenyl)methoxy]ethoxy]-5-[4-[2-[(4-ethenylphenyl)methoxy]ethoxy]phenyl]phenyl]-[3-[4-[2-[(4-ethenylphenyl)methoxy]ethoxy]phenyl]cyclopenta-2,4-dien-1-yl]methyl]-3,5-dimethylbenzene
CID 156545152
2-[[2,6-dimethyl-4-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]phenoxy]methyl]oxirane
CID 142851433
2-[2-[2-butan-2-yl-4-[4-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxymethyl]oxirane
CID 87442404
5-methyl-2-[4-(oxiran-2-ylmethoxy)phenyl]pyridine
CID 59790923
2-[(4-methylphenoxy)methyl]oxirane;propane
CID 90972730
5-methyl-2-[4-(oxiran-2-ylmethoxy)phenyl]pyrimidine
CID 59790994
butane;2-[(4-methylphenoxy)methyl]oxirane
CID 91527054
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
2-[[4-[4-(oxiran-2-ylmethoxy)-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methyl]oxirane
CID 87443194
ethoxyethane;2-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]methyl]oxirane
CID 88710834
2-[[4-[4-[2-methyl-4-(oxiran-2-ylmethoxy)-5-phenylphenyl]phenyl]phenoxy]methyl]oxirane
CID 141265713

Frequently Asked Questions

What is the IUPAC name of 2-[[2,4-dimethyl-6-[[2-(oxiran-2-ylmethoxy)-5-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]-[3-[4-(oxiran-2-ylmethoxy)phenyl]cyclopenta-2,4-dien-1-yl]methyl]phenoxy]methyl]oxirane?
The IUPAC name of 2-[[2,4-dimethyl-6-[[2-(oxiran-2-ylmethoxy)-5-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]-[3-[4-(oxiran-2-ylmethoxy)phenyl]cyclopenta-2,4-dien-1-yl]methyl]phenoxy]methyl]oxirane (CID 156545179) is 2-[[2,4-dimethyl-6-[[2-(oxiran-2-ylmethoxy)-5-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]-[3-[4-(oxiran-2-ylmethoxy)phenyl]cyclopenta-2,4-dien-1-yl]methyl]phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[2,4-dimethyl-6-[[2-(oxiran-2-ylmethoxy)-5-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]-[3-[4-(oxiran-2-ylmethoxy)phenyl]cyclopenta-2,4-dien-1-yl]methyl]phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[2,4-dimethyl-6-[[2-(oxiran-2-ylmethoxy)-5-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]-[3-[4-(oxiran-2-ylmethoxy)phenyl]cyclopenta-2,4-dien-1-yl]methyl]phenoxy]methyl]oxirane is Cc1cc(C)c(OCC2CO2)c(C(c2cc(-c3ccc(OCC4CO4)cc3)ccc2OCC2CO2)C2C=CC(c3ccc(OCC4CO4)cc3)=C2)c1.
What is the InChIKey of 2-[[2,4-dimethyl-6-[[2-(oxiran-2-ylmethoxy)-5-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]-[3-[4-(oxiran-2-ylmethoxy)phenyl]cyclopenta-2,4-dien-1-yl]methyl]phenoxy]methyl]oxirane?
The InChIKey is OTOHVXCEVMVNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44O8/c1-27-15-28(2)44(52-26-39-24-50-39)41(16-27)43(33-4-3-31(17-33)29-5-10-34(11-6-29)45-19-36-21-47-36)40-18-32(9-14-42(40)51-25-38-23-49-38)30-7-12-35(13-8-30)46-20-37-22-48-37/h3-18,33,36-39,43H,19-26H2,1-2H3.
What are the key properties of 2-[[2,4-dimethyl-6-[[2-(oxiran-2-ylmethoxy)-5-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]-[3-[4-(oxiran-2-ylmethoxy)phenyl]cyclopenta-2,4-dien-1-yl]methyl]phenoxy]methyl]oxirane?
2-[[2,4-dimethyl-6-[[2-(oxiran-2-ylmethoxy)-5-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]-[3-[4-(oxiran-2-ylmethoxy)phenyl]cyclopenta-2,4-dien-1-yl]methyl]phenoxy]methyl]oxirane has a molecular weight of 700.83 g/mol, XLogP of 7.48, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,4-dimethyl-6-[[2-(oxiran-2-ylmethoxy)-5-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]-[3-[4-(oxiran-2-ylmethoxy)phenyl]cyclopenta-2,4-dien-1-yl]methyl]phenoxy]methyl]oxirane is sourced from PubChem (CID 156545179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).