2-[[3-[3,5-bis[2,3,4-tris(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-2,6-bis(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane

C55H64O18 — CID 87570449

IUPAC2-[[3-[3,5-bis[2,3,4-tris(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-2,6-bis(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
SMILESc1cc(C23CC4CC(c5ccc(OCC6CO6)c(OCC6CO6)c5OCC5CO5)(C2)CC(c2ccc(OCC5CO5)c(OCC5CO5)c2OCC2CO2)(C4)C3)c(OCC2CO2)c(OCC2CO2)c1OCC1CO1
InChIInChI=1S/C55H64O18/c1-4-44(65-19-32-10-56-32)50(71-25-38-16-62-38)47(68-22-35-13-59-35)41(1)53-7-31-8-54(28-53,42-2-5-45(66-20-33-11-57-33)51(72-26-39-17-63-39)48(42)69-23-36-14-60-36)30-55(9-31,29-53)43-3-6-46(67-21-34-12-58-34)52(73-27-40-18-64-40)49(43)70-24-37-15-61-37/h1-6,31-40H,7-30H2
InChIKeyFKPHRSAPCHMCLF-UHFFFAOYSA-N
MW1013.10 g/mol
LogP4.80
Rot. Bonds30

About 2-[[3-[3,5-bis[2,3,4-tris(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-2,6-bis(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane

2-[[3-[3,5-bis[2,3,4-tris(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-2,6-bis(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane (PubChem CID 87570449) has the molecular formula C55H64O18 and a molecular weight of 1013.10 g/mol. Its IUPAC name is 2-[[3-[3,5-bis[2,3,4-tris(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-2,6-bis(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[3-[3,5-bis[2,3,4-tris(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-2,6-bis(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
PubChem CID87570449
Molecular FormulaC55H64O18
Molecular Weight1013.10 g/mol
Exact Mass1012.41
IUPAC Name2-[[3-[3,5-bis[2,3,4-tris(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-2,6-bis(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
SMILESc1cc(C23CC4CC(c5ccc(OCC6CO6)c(OCC6CO6)c5OCC5CO5)(C2)CC(c2ccc(OCC5CO5)c(OCC5CO5)c2OCC2CO2)(C4)C3)c(OCC2CO2)c(OCC2CO2)c1OCC1CO1
InChIInChI=1S/C55H64O18/c1-4-44(65-19-32-10-56-32)50(71-25-38-16-62-38)47(68-22-35-13-59-35)41(1)53-7-31-8-54(28-53,42-2-5-45(66-20-33-11-57-33)51(72-26-39-17-63-39)48(42)69-23-36-14-60-36)30-55(9-31,29-53)43-3-6-46(67-21-34-12-58-34)52(73-27-40-18-64-40)49(43)70-24-37-15-61-37/h1-6,31-40H,7-30H2
InChIKeyFKPHRSAPCHMCLF-UHFFFAOYSA-N
XLogP4.80
TPSA195.84 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001013.10
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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-[[3-[3,5-bis[2,3,4-tris(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-2,6-bis(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane?
The IUPAC name of 2-[[3-[3,5-bis[2,3,4-tris(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-2,6-bis(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane (CID 87570449) is 2-[[3-[3,5-bis[2,3,4-tris(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-2,6-bis(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[3-[3,5-bis[2,3,4-tris(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-2,6-bis(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[3-[3,5-bis[2,3,4-tris(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-2,6-bis(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane is c1cc(C23CC4CC(c5ccc(OCC6CO6)c(OCC6CO6)c5OCC5CO5)(C2)CC(c2ccc(OCC5CO5)c(OCC5CO5)c2OCC2CO2)(C4)C3)c(OCC2CO2)c(OCC2CO2)c1OCC1CO1.
What is the InChIKey of 2-[[3-[3,5-bis[2,3,4-tris(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-2,6-bis(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane?
The InChIKey is FKPHRSAPCHMCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H64O18/c1-4-44(65-19-32-10-56-32)50(71-25-38-16-62-38)47(68-22-35-13-59-35)41(1)53-7-31-8-54(28-53,42-2-5-45(66-20-33-11-57-33)51(72-26-39-17-63-39)48(42)69-23-36-14-60-36)30-55(9-31,29-53)43-3-6-46(67-21-34-12-58-34)52(73-27-40-18-64-40)49(43)70-24-37-15-61-37/h1-6,31-40H,7-30H2.
What are the key properties of 2-[[3-[3,5-bis[2,3,4-tris(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-2,6-bis(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane?
2-[[3-[3,5-bis[2,3,4-tris(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-2,6-bis(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane has a molecular weight of 1013.10 g/mol, XLogP of 4.80, 30 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3,5-bis[2,3,4-tris(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-2,6-bis(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane is sourced from PubChem (CID 87570449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).