3,3-Diethyl-11,12-epoxy-1,5,7,16-tetraoxadispiro[5.2.5.2]hexadecane

C16H26O5 — CID 18766961

IUPAC—
SMILESCCC1(CC)COC2(OC1)OCC1(CCC3OC3C1)CO2
InChIInChI=1S/C16H26O5/c1-3-14(4-2)8-17-16(18-9-14)19-10-15(11-20-16)6-5-12-13(7-15)21-12/h12-13H,3-11H2,1-2H3
InChIKeyDJIWJYKMMHNBDL-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.44
Rot. Bonds2

About 3,3-Diethyl-11,12-epoxy-1,5,7,16-tetraoxadispiro[5.2.5.2]hexadecane

3,3-Diethyl-11,12-epoxy-1,5,7,16-tetraoxadispiro[5.2.5.2]hexadecane (PubChem CID 18766961) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol.

Molecular Properties

Compound Name3,3-Diethyl-11,12-epoxy-1,5,7,16-tetraoxadispiro[5.2.5.2]hexadecane
PubChem CID18766961
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name—
SMILESCCC1(CC)COC2(OC1)OCC1(CCC3OC3C1)CO2
InChIInChI=1S/C16H26O5/c1-3-14(4-2)8-17-16(18-9-14)19-10-15(11-20-16)6-5-12-13(7-15)21-12/h12-13H,3-11H2,1-2H3
InChIKeyDJIWJYKMMHNBDL-UHFFFAOYSA-N
XLogP2.44
TPSA49.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3,3-Diethyl-11,12-epoxy-1,5,7,16-tetraoxadispiro[5.2.5.2]hexadecane?
The IUPAC name of 3,3-Diethyl-11,12-epoxy-1,5,7,16-tetraoxadispiro[5.2.5.2]hexadecane (CID 18766961) is not available.
What is the SMILES notation for 3,3-Diethyl-11,12-epoxy-1,5,7,16-tetraoxadispiro[5.2.5.2]hexadecane?
The canonical SMILES for 3,3-Diethyl-11,12-epoxy-1,5,7,16-tetraoxadispiro[5.2.5.2]hexadecane is CCC1(CC)COC2(OC1)OCC1(CCC3OC3C1)CO2.
What is the InChIKey of 3,3-Diethyl-11,12-epoxy-1,5,7,16-tetraoxadispiro[5.2.5.2]hexadecane?
The InChIKey is DJIWJYKMMHNBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5/c1-3-14(4-2)8-17-16(18-9-14)19-10-15(11-20-16)6-5-12-13(7-15)21-12/h12-13H,3-11H2,1-2H3.
What are the key properties of 3,3-Diethyl-11,12-epoxy-1,5,7,16-tetraoxadispiro[5.2.5.2]hexadecane?
3,3-Diethyl-11,12-epoxy-1,5,7,16-tetraoxadispiro[5.2.5.2]hexadecane has a molecular weight of 298.38 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-Diethyl-11,12-epoxy-1,5,7,16-tetraoxadispiro[5.2.5.2]hexadecane is sourced from PubChem (CID 18766961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).