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

C35H46O6 — CID 87124981

IUPAC2-[[2,4-bis(1-adamantyl)-3,6-bis(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
SMILESc1c(OCC2CO2)c(OCC2CO2)c(C23CC4CC(CC(C4)C2)C3)c(OCC2CO2)c1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C35H46O6/c1-20-2-22-3-21(1)9-34(8-20,10-22)29-7-30(39-17-26-14-36-26)33(41-19-28-16-38-28)31(32(29)40-18-27-15-37-27)35-11-23-4-24(12-35)6-25(5-23)13-35/h7,20-28H,1-6,8-19H2
InChIKeyRUDXFSIVWXRUNK-UHFFFAOYSA-N
MW562.75 g/mol
LogP5.95
Rot. Bonds11

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

2-[[2,4-bis(1-adamantyl)-3,6-bis(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane (PubChem CID 87124981) has the molecular formula C35H46O6 and a molecular weight of 562.75 g/mol. Its IUPAC name is 2-[[2,4-bis(1-adamantyl)-3,6-bis(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[2,4-bis(1-adamantyl)-3,6-bis(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
PubChem CID87124981
Molecular FormulaC35H46O6
Molecular Weight562.75 g/mol
Exact Mass562.33
IUPAC Name2-[[2,4-bis(1-adamantyl)-3,6-bis(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
SMILESc1c(OCC2CO2)c(OCC2CO2)c(C23CC4CC(CC(C4)C2)C3)c(OCC2CO2)c1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C35H46O6/c1-20-2-22-3-21(1)9-34(8-20,10-22)29-7-30(39-17-26-14-36-26)33(41-19-28-16-38-28)31(32(29)40-18-27-15-37-27)35-11-23-4-24(12-35)6-25(5-23)13-35/h7,20-28H,1-6,8-19H2
InChIKeyRUDXFSIVWXRUNK-UHFFFAOYSA-N
XLogP5.95
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.75
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[2,4-bis(1-adamantyl)-3,6-bis(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane?
The IUPAC name of 2-[[2,4-bis(1-adamantyl)-3,6-bis(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane (CID 87124981) is 2-[[2,4-bis(1-adamantyl)-3,6-bis(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[2,4-bis(1-adamantyl)-3,6-bis(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[2,4-bis(1-adamantyl)-3,6-bis(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane is c1c(OCC2CO2)c(OCC2CO2)c(C23CC4CC(CC(C4)C2)C3)c(OCC2CO2)c1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[[2,4-bis(1-adamantyl)-3,6-bis(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane?
The InChIKey is RUDXFSIVWXRUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46O6/c1-20-2-22-3-21(1)9-34(8-20,10-22)29-7-30(39-17-26-14-36-26)33(41-19-28-16-38-28)31(32(29)40-18-27-15-37-27)35-11-23-4-24(12-35)6-25(5-23)13-35/h7,20-28H,1-6,8-19H2.
What are the key properties of 2-[[2,4-bis(1-adamantyl)-3,6-bis(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane?
2-[[2,4-bis(1-adamantyl)-3,6-bis(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane has a molecular weight of 562.75 g/mol, XLogP of 5.95, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,4-bis(1-adamantyl)-3,6-bis(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane is sourced from PubChem (CID 87124981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).