3-ethyl-3,9-bis(7-oxabicyclo[4.1.0]heptan-2-ylmethyl)-1,5,7,11-tetraoxaspiro[5.5]undecane

C23H36O6 — CID 18766962

IUPAC3-ethyl-3,9-bis(7-oxabicyclo[4.1.0]heptan-2-ylmethyl)-1,5,7,11-tetraoxaspiro[5.5]undecane
SMILESCCC1(CC2CCCC3OC23)COC2(OCC(CC3CCCC4OC34)CO2)OC1
InChIInChI=1S/C23H36O6/c1-2-22(10-17-6-4-8-19-21(17)29-19)13-26-23(27-14-22)24-11-15(12-25-23)9-16-5-3-7-18-20(16)28-18/h15-21H,2-14H2,1H3
InChIKeyWVVBOTWFVJUFDR-UHFFFAOYSA-N
MW408.54 g/mol
LogP3.62
Rot. Bonds5

About 3-ethyl-3,9-bis(7-oxabicyclo[4.1.0]heptan-2-ylmethyl)-1,5,7,11-tetraoxaspiro[5.5]undecane

3-ethyl-3,9-bis(7-oxabicyclo[4.1.0]heptan-2-ylmethyl)-1,5,7,11-tetraoxaspiro[5.5]undecane (PubChem CID 18766962) has the molecular formula C23H36O6 and a molecular weight of 408.54 g/mol. Its IUPAC name is 3-ethyl-3,9-bis(7-oxabicyclo[4.1.0]heptan-2-ylmethyl)-1,5,7,11-tetraoxaspiro[5.5]undecane.

Molecular Properties

Compound Name3-ethyl-3,9-bis(7-oxabicyclo[4.1.0]heptan-2-ylmethyl)-1,5,7,11-tetraoxaspiro[5.5]undecane
PubChem CID18766962
Molecular FormulaC23H36O6
Molecular Weight408.54 g/mol
Exact Mass408.25
IUPAC Name3-ethyl-3,9-bis(7-oxabicyclo[4.1.0]heptan-2-ylmethyl)-1,5,7,11-tetraoxaspiro[5.5]undecane
SMILESCCC1(CC2CCCC3OC23)COC2(OCC(CC3CCCC4OC34)CO2)OC1
InChIInChI=1S/C23H36O6/c1-2-22(10-17-6-4-8-19-21(17)29-19)13-26-23(27-14-22)24-11-15(12-25-23)9-16-5-3-7-18-20(16)28-18/h15-21H,2-14H2,1H3
InChIKeyWVVBOTWFVJUFDR-UHFFFAOYSA-N
XLogP3.62
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.62
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 3-ethyl-3,9-bis(7-oxabicyclo[4.1.0]heptan-2-ylmethyl)-1,5,7,11-tetraoxaspiro[5.5]undecane?
The IUPAC name of 3-ethyl-3,9-bis(7-oxabicyclo[4.1.0]heptan-2-ylmethyl)-1,5,7,11-tetraoxaspiro[5.5]undecane (CID 18766962) is 3-ethyl-3,9-bis(7-oxabicyclo[4.1.0]heptan-2-ylmethyl)-1,5,7,11-tetraoxaspiro[5.5]undecane.
What is the SMILES notation for 3-ethyl-3,9-bis(7-oxabicyclo[4.1.0]heptan-2-ylmethyl)-1,5,7,11-tetraoxaspiro[5.5]undecane?
The canonical SMILES for 3-ethyl-3,9-bis(7-oxabicyclo[4.1.0]heptan-2-ylmethyl)-1,5,7,11-tetraoxaspiro[5.5]undecane is CCC1(CC2CCCC3OC23)COC2(OCC(CC3CCCC4OC34)CO2)OC1.
What is the InChIKey of 3-ethyl-3,9-bis(7-oxabicyclo[4.1.0]heptan-2-ylmethyl)-1,5,7,11-tetraoxaspiro[5.5]undecane?
The InChIKey is WVVBOTWFVJUFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O6/c1-2-22(10-17-6-4-8-19-21(17)29-19)13-26-23(27-14-22)24-11-15(12-25-23)9-16-5-3-7-18-20(16)28-18/h15-21H,2-14H2,1H3.
What are the key properties of 3-ethyl-3,9-bis(7-oxabicyclo[4.1.0]heptan-2-ylmethyl)-1,5,7,11-tetraoxaspiro[5.5]undecane?
3-ethyl-3,9-bis(7-oxabicyclo[4.1.0]heptan-2-ylmethyl)-1,5,7,11-tetraoxaspiro[5.5]undecane has a molecular weight of 408.54 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3,9-bis(7-oxabicyclo[4.1.0]heptan-2-ylmethyl)-1,5,7,11-tetraoxaspiro[5.5]undecane is sourced from PubChem (CID 18766962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).