2-[1-[2,3,4,5-tetrakis(1-adamantyl)phenoxy]ethyl]oxirane

C50H68O2 — CID 87124967

IUPAC2-[1-[2,3,4,5-tetrakis(1-adamantyl)phenoxy]ethyl]oxirane
SMILESCC(Oc1cc(C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)c1C12CC3CC(CC(C3)C1)C2)C1CO1
InChIInChI=1S/C50H68O2/c1-28(43-27-51-43)52-42-14-41(47-15-29-2-30(16-47)4-31(3-29)17-47)44(48-18-32-5-33(19-48)7-34(6-32)20-48)46(50-24-38-11-39(25-50)13-40(12-38)26-50)45(42)49-21-35-8-36(22-49)10-37(9-35)23-49/h14,28-40,43H,2-13,15-27H2,1H3
InChIKeyYWKTTWIWQACEQP-UHFFFAOYSA-N
MW701.09 g/mol
LogP11.72
Rot. Bonds7

About 2-[1-[2,3,4,5-tetrakis(1-adamantyl)phenoxy]ethyl]oxirane

2-[1-[2,3,4,5-tetrakis(1-adamantyl)phenoxy]ethyl]oxirane (PubChem CID 87124967) has the molecular formula C50H68O2 and a molecular weight of 701.09 g/mol. Its IUPAC name is 2-[1-[2,3,4,5-tetrakis(1-adamantyl)phenoxy]ethyl]oxirane.

Molecular Properties

Compound Name2-[1-[2,3,4,5-tetrakis(1-adamantyl)phenoxy]ethyl]oxirane
PubChem CID87124967
Molecular FormulaC50H68O2
Molecular Weight701.09 g/mol
Exact Mass700.52
IUPAC Name2-[1-[2,3,4,5-tetrakis(1-adamantyl)phenoxy]ethyl]oxirane
SMILESCC(Oc1cc(C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)c1C12CC3CC(CC(C3)C1)C2)C1CO1
InChIInChI=1S/C50H68O2/c1-28(43-27-51-43)52-42-14-41(47-15-29-2-30(16-47)4-31(3-29)17-47)44(48-18-32-5-33(19-48)7-34(6-32)20-48)46(50-24-38-11-39(25-50)13-40(12-38)26-50)45(42)49-21-35-8-36(22-49)10-37(9-35)23-49/h14,28-40,43H,2-13,15-27H2,1H3
InChIKeyYWKTTWIWQACEQP-UHFFFAOYSA-N
XLogP11.72
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.09
LogP ≤ 511.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[1-[2,3,4,5-tetrakis(1-adamantyl)phenoxy]ethyl]oxirane?
The IUPAC name of 2-[1-[2,3,4,5-tetrakis(1-adamantyl)phenoxy]ethyl]oxirane (CID 87124967) is 2-[1-[2,3,4,5-tetrakis(1-adamantyl)phenoxy]ethyl]oxirane.
What is the SMILES notation for 2-[1-[2,3,4,5-tetrakis(1-adamantyl)phenoxy]ethyl]oxirane?
The canonical SMILES for 2-[1-[2,3,4,5-tetrakis(1-adamantyl)phenoxy]ethyl]oxirane is CC(Oc1cc(C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)c1C12CC3CC(CC(C3)C1)C2)C1CO1.
What is the InChIKey of 2-[1-[2,3,4,5-tetrakis(1-adamantyl)phenoxy]ethyl]oxirane?
The InChIKey is YWKTTWIWQACEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H68O2/c1-28(43-27-51-43)52-42-14-41(47-15-29-2-30(16-47)4-31(3-29)17-47)44(48-18-32-5-33(19-48)7-34(6-32)20-48)46(50-24-38-11-39(25-50)13-40(12-38)26-50)45(42)49-21-35-8-36(22-49)10-37(9-35)23-49/h14,28-40,43H,2-13,15-27H2,1H3.
What are the key properties of 2-[1-[2,3,4,5-tetrakis(1-adamantyl)phenoxy]ethyl]oxirane?
2-[1-[2,3,4,5-tetrakis(1-adamantyl)phenoxy]ethyl]oxirane has a molecular weight of 701.09 g/mol, XLogP of 11.72, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2,3,4,5-tetrakis(1-adamantyl)phenoxy]ethyl]oxirane is sourced from PubChem (CID 87124967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).