2-[[4-[3-[4-(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]phenoxy]methyl]oxirane

C28H32O4 — CID 18704267

IUPAC2-[[4-[3-[4-(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]phenoxy]methyl]oxirane
SMILESc1cc(C23CC4CC(C2)CC(c2ccc(OCC5CO5)cc2)(C4)C3)ccc1OCC1CO1
InChIInChI=1S/C28H32O4/c1-5-23(29-14-25-16-31-25)6-2-21(1)27-10-19-9-20(11-27)13-28(12-19,18-27)22-3-7-24(8-4-22)30-15-26-17-32-26/h1-8,19-20,25-26H,9-18H2
InChIKeyKYVHCBBLPLWQTB-UHFFFAOYSA-N
MW432.56 g/mol
LogP5.03
Rot. Bonds8

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

2-[[4-[3-[4-(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]phenoxy]methyl]oxirane (PubChem CID 18704267) has the molecular formula C28H32O4 and a molecular weight of 432.56 g/mol. Its IUPAC name is 2-[[4-[3-[4-(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-[3-[4-(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]phenoxy]methyl]oxirane
PubChem CID18704267
Molecular FormulaC28H32O4
Molecular Weight432.56 g/mol
Exact Mass432.23
IUPAC Name2-[[4-[3-[4-(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]phenoxy]methyl]oxirane
SMILESc1cc(C23CC4CC(C2)CC(c2ccc(OCC5CO5)cc2)(C4)C3)ccc1OCC1CO1
InChIInChI=1S/C28H32O4/c1-5-23(29-14-25-16-31-25)6-2-21(1)27-10-19-9-20(11-27)13-28(12-19,18-27)22-3-7-24(8-4-22)30-15-26-17-32-26/h1-8,19-20,25-26H,9-18H2
InChIKeyKYVHCBBLPLWQTB-UHFFFAOYSA-N
XLogP5.03
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[[4-[3-[4-(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]phenoxy]methyl]oxirane?
The IUPAC name of 2-[[4-[3-[4-(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]phenoxy]methyl]oxirane (CID 18704267) is 2-[[4-[3-[4-(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[4-[3-[4-(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[4-[3-[4-(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]phenoxy]methyl]oxirane is c1cc(C23CC4CC(C2)CC(c2ccc(OCC5CO5)cc2)(C4)C3)ccc1OCC1CO1.
What is the InChIKey of 2-[[4-[3-[4-(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]phenoxy]methyl]oxirane?
The InChIKey is KYVHCBBLPLWQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O4/c1-5-23(29-14-25-16-31-25)6-2-21(1)27-10-19-9-20(11-27)13-28(12-19,18-27)22-3-7-24(8-4-22)30-15-26-17-32-26/h1-8,19-20,25-26H,9-18H2.
What are the key properties of 2-[[4-[3-[4-(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]phenoxy]methyl]oxirane?
2-[[4-[3-[4-(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]phenoxy]methyl]oxirane has a molecular weight of 432.56 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[4-(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]phenoxy]methyl]oxirane is sourced from PubChem (CID 18704267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).