3,3-diethyl-9-(7-oxabicyclo[4.1.0]heptan-2-yl)-1,5,7,11-tetraoxaspiro[5.5]undecane

C17H28O5 — CID 23389436

IUPAC3,3-diethyl-9-(7-oxabicyclo[4.1.0]heptan-2-yl)-1,5,7,11-tetraoxaspiro[5.5]undecane
SMILESCCC1(CC)COC2(OCC(C3CCCC4OC43)CO2)OC1
InChIInChI=1S/C17H28O5/c1-3-16(4-2)10-20-17(21-11-16)18-8-12(9-19-17)13-6-5-7-14-15(13)22-14/h12-15H,3-11H2,1-2H3
InChIKeyLAIYMQABRGOWAR-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.68
Rot. Bonds3

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

3,3-diethyl-9-(7-oxabicyclo[4.1.0]heptan-2-yl)-1,5,7,11-tetraoxaspiro[5.5]undecane (PubChem CID 23389436) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is 3,3-diethyl-9-(7-oxabicyclo[4.1.0]heptan-2-yl)-1,5,7,11-tetraoxaspiro[5.5]undecane.

Molecular Properties

Compound Name3,3-diethyl-9-(7-oxabicyclo[4.1.0]heptan-2-yl)-1,5,7,11-tetraoxaspiro[5.5]undecane
PubChem CID23389436
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name3,3-diethyl-9-(7-oxabicyclo[4.1.0]heptan-2-yl)-1,5,7,11-tetraoxaspiro[5.5]undecane
SMILESCCC1(CC)COC2(OCC(C3CCCC4OC43)CO2)OC1
InChIInChI=1S/C17H28O5/c1-3-16(4-2)10-20-17(21-11-16)18-8-12(9-19-17)13-6-5-7-14-15(13)22-14/h12-15H,3-11H2,1-2H3
InChIKeyLAIYMQABRGOWAR-UHFFFAOYSA-N
XLogP2.68
TPSA49.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.68
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-9-(7-oxabicyclo[4.1.0]heptan-2-yl)-1,5,7,11-tetraoxaspiro[5.5]undecane?
The IUPAC name of 3,3-diethyl-9-(7-oxabicyclo[4.1.0]heptan-2-yl)-1,5,7,11-tetraoxaspiro[5.5]undecane (CID 23389436) is 3,3-diethyl-9-(7-oxabicyclo[4.1.0]heptan-2-yl)-1,5,7,11-tetraoxaspiro[5.5]undecane.
What is the SMILES notation for 3,3-diethyl-9-(7-oxabicyclo[4.1.0]heptan-2-yl)-1,5,7,11-tetraoxaspiro[5.5]undecane?
The canonical SMILES for 3,3-diethyl-9-(7-oxabicyclo[4.1.0]heptan-2-yl)-1,5,7,11-tetraoxaspiro[5.5]undecane is CCC1(CC)COC2(OCC(C3CCCC4OC43)CO2)OC1.
What is the InChIKey of 3,3-diethyl-9-(7-oxabicyclo[4.1.0]heptan-2-yl)-1,5,7,11-tetraoxaspiro[5.5]undecane?
The InChIKey is LAIYMQABRGOWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O5/c1-3-16(4-2)10-20-17(21-11-16)18-8-12(9-19-17)13-6-5-7-14-15(13)22-14/h12-15H,3-11H2,1-2H3.
What are the key properties of 3,3-diethyl-9-(7-oxabicyclo[4.1.0]heptan-2-yl)-1,5,7,11-tetraoxaspiro[5.5]undecane?
3,3-diethyl-9-(7-oxabicyclo[4.1.0]heptan-2-yl)-1,5,7,11-tetraoxaspiro[5.5]undecane has a molecular weight of 312.41 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-9-(7-oxabicyclo[4.1.0]heptan-2-yl)-1,5,7,11-tetraoxaspiro[5.5]undecane is sourced from PubChem (CID 23389436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).