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

C40H48O12 — CID 87570956

IUPAC2-[[2,5-bis(oxiran-2-ylmethoxy)-4-[2-[2,4,5-tris(oxiran-2-ylmethoxy)phenyl]-2-adamantyl]phenoxy]methyl]oxirane
SMILESc1c(OCC2CO2)c(OCC2CO2)cc(C2(c3cc(OCC4CO4)c(OCC4CO4)cc3OCC3CO3)C3CC4CC(C3)CC2C4)c1OCC1CO1
InChIInChI=1S/C40H48O12/c1-22-2-24-4-23(1)5-25(3-22)40(24,32-6-36(49-18-28-12-43-28)38(51-20-30-14-45-30)8-34(32)47-16-26-10-41-26)33-7-37(50-19-29-13-44-29)39(52-21-31-15-46-31)9-35(33)48-17-27-11-42-27/h6-9,22-31H,1-5,10-21H2
InChIKeyQMIZMWIHBRMCHL-UHFFFAOYSA-N
MW720.81 g/mol
LogP4.09
Rot. Bonds20

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

2-[[2,5-bis(oxiran-2-ylmethoxy)-4-[2-[2,4,5-tris(oxiran-2-ylmethoxy)phenyl]-2-adamantyl]phenoxy]methyl]oxirane (PubChem CID 87570956) has the molecular formula C40H48O12 and a molecular weight of 720.81 g/mol. Its IUPAC name is 2-[[2,5-bis(oxiran-2-ylmethoxy)-4-[2-[2,4,5-tris(oxiran-2-ylmethoxy)phenyl]-2-adamantyl]phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[2,5-bis(oxiran-2-ylmethoxy)-4-[2-[2,4,5-tris(oxiran-2-ylmethoxy)phenyl]-2-adamantyl]phenoxy]methyl]oxirane
PubChem CID87570956
Molecular FormulaC40H48O12
Molecular Weight720.81 g/mol
Exact Mass720.31
IUPAC Name2-[[2,5-bis(oxiran-2-ylmethoxy)-4-[2-[2,4,5-tris(oxiran-2-ylmethoxy)phenyl]-2-adamantyl]phenoxy]methyl]oxirane
SMILESc1c(OCC2CO2)c(OCC2CO2)cc(C2(c3cc(OCC4CO4)c(OCC4CO4)cc3OCC3CO3)C3CC4CC(C3)CC2C4)c1OCC1CO1
InChIInChI=1S/C40H48O12/c1-22-2-24-4-23(1)5-25(3-22)40(24,32-6-36(49-18-28-12-43-28)38(51-20-30-14-45-30)8-34(32)47-16-26-10-41-26)33-7-37(50-19-29-13-44-29)39(52-21-31-15-46-31)9-35(33)48-17-27-11-42-27/h6-9,22-31H,1-5,10-21H2
InChIKeyQMIZMWIHBRMCHL-UHFFFAOYSA-N
XLogP4.09
TPSA130.56 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.81
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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-[[2,5-bis(oxiran-2-ylmethoxy)-4-[2-[2,4,5-tris(oxiran-2-ylmethoxy)phenyl]-2-adamantyl]phenoxy]methyl]oxirane?
The IUPAC name of 2-[[2,5-bis(oxiran-2-ylmethoxy)-4-[2-[2,4,5-tris(oxiran-2-ylmethoxy)phenyl]-2-adamantyl]phenoxy]methyl]oxirane (CID 87570956) is 2-[[2,5-bis(oxiran-2-ylmethoxy)-4-[2-[2,4,5-tris(oxiran-2-ylmethoxy)phenyl]-2-adamantyl]phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[2,5-bis(oxiran-2-ylmethoxy)-4-[2-[2,4,5-tris(oxiran-2-ylmethoxy)phenyl]-2-adamantyl]phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[2,5-bis(oxiran-2-ylmethoxy)-4-[2-[2,4,5-tris(oxiran-2-ylmethoxy)phenyl]-2-adamantyl]phenoxy]methyl]oxirane is c1c(OCC2CO2)c(OCC2CO2)cc(C2(c3cc(OCC4CO4)c(OCC4CO4)cc3OCC3CO3)C3CC4CC(C3)CC2C4)c1OCC1CO1.
What is the InChIKey of 2-[[2,5-bis(oxiran-2-ylmethoxy)-4-[2-[2,4,5-tris(oxiran-2-ylmethoxy)phenyl]-2-adamantyl]phenoxy]methyl]oxirane?
The InChIKey is QMIZMWIHBRMCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48O12/c1-22-2-24-4-23(1)5-25(3-22)40(24,32-6-36(49-18-28-12-43-28)38(51-20-30-14-45-30)8-34(32)47-16-26-10-41-26)33-7-37(50-19-29-13-44-29)39(52-21-31-15-46-31)9-35(33)48-17-27-11-42-27/h6-9,22-31H,1-5,10-21H2.
What are the key properties of 2-[[2,5-bis(oxiran-2-ylmethoxy)-4-[2-[2,4,5-tris(oxiran-2-ylmethoxy)phenyl]-2-adamantyl]phenoxy]methyl]oxirane?
2-[[2,5-bis(oxiran-2-ylmethoxy)-4-[2-[2,4,5-tris(oxiran-2-ylmethoxy)phenyl]-2-adamantyl]phenoxy]methyl]oxirane has a molecular weight of 720.81 g/mol, XLogP of 4.09, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,5-bis(oxiran-2-ylmethoxy)-4-[2-[2,4,5-tris(oxiran-2-ylmethoxy)phenyl]-2-adamantyl]phenoxy]methyl]oxirane is sourced from PubChem (CID 87570956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).