2-[[2-[1,2,2-tris[2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane

C38H38O8 — CID 22140565

IUPAC2-[[2-[1,2,2-tris[2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane
SMILESc1ccc(C(c2ccccc2OCC2CO2)C(c2ccccc2OCC2CO2)c2ccccc2OCC2CO2)c(OCC2CO2)c1
InChIInChI=1S/C38H38O8/c1-5-13-33(43-21-25-17-39-25)29(9-1)37(30-10-2-6-14-34(30)44-22-26-18-40-26)38(31-11-3-7-15-35(31)45-23-27-19-41-27)32-12-4-8-16-36(32)46-24-28-20-42-28/h1-16,25-28,37-38H,17-24H2
InChIKeyBJSADSPMCGIFMP-UHFFFAOYSA-N
MW622.71 g/mol
LogP5.76
Rot. Bonds17

About 2-[[2-[1,2,2-tris[2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane

2-[[2-[1,2,2-tris[2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane (PubChem CID 22140565) has the molecular formula C38H38O8 and a molecular weight of 622.71 g/mol. Its IUPAC name is 2-[[2-[1,2,2-tris[2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[2-[1,2,2-tris[2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane
PubChem CID22140565
Molecular FormulaC38H38O8
Molecular Weight622.71 g/mol
Exact Mass622.26
IUPAC Name2-[[2-[1,2,2-tris[2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane
SMILESc1ccc(C(c2ccccc2OCC2CO2)C(c2ccccc2OCC2CO2)c2ccccc2OCC2CO2)c(OCC2CO2)c1
InChIInChI=1S/C38H38O8/c1-5-13-33(43-21-25-17-39-25)29(9-1)37(30-10-2-6-14-34(30)44-22-26-18-40-26)38(31-11-3-7-15-35(31)45-23-27-19-41-27)32-12-4-8-16-36(32)46-24-28-20-42-28/h1-16,25-28,37-38H,17-24H2
InChIKeyBJSADSPMCGIFMP-UHFFFAOYSA-N
XLogP5.76
TPSA87.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.71
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[[2-[1,2,2-tris[2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane?
The IUPAC name of 2-[[2-[1,2,2-tris[2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane (CID 22140565) is 2-[[2-[1,2,2-tris[2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[2-[1,2,2-tris[2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[2-[1,2,2-tris[2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane is c1ccc(C(c2ccccc2OCC2CO2)C(c2ccccc2OCC2CO2)c2ccccc2OCC2CO2)c(OCC2CO2)c1.
What is the InChIKey of 2-[[2-[1,2,2-tris[2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane?
The InChIKey is BJSADSPMCGIFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38O8/c1-5-13-33(43-21-25-17-39-25)29(9-1)37(30-10-2-6-14-34(30)44-22-26-18-40-26)38(31-11-3-7-15-35(31)45-23-27-19-41-27)32-12-4-8-16-36(32)46-24-28-20-42-28/h1-16,25-28,37-38H,17-24H2.
What are the key properties of 2-[[2-[1,2,2-tris[2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane?
2-[[2-[1,2,2-tris[2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane has a molecular weight of 622.71 g/mol, XLogP of 5.76, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1,2,2-tris[2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane is sourced from PubChem (CID 22140565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).