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

C21H32O6 — CID 18766950

IUPAC3-ethyl-3,9-bis(7-oxabicyclo[4.1.0]heptan-2-yl)-1,5,7,11-tetraoxaspiro[5.5]undecane
SMILESCCC1(C2CCCC3OC32)COC2(OCC(C3CCCC4OC43)CO2)OC1
InChIInChI=1S/C21H32O6/c1-2-20(15-6-4-8-17-19(15)27-17)11-24-21(25-12-20)22-9-13(10-23-21)14-5-3-7-16-18(14)26-16/h13-19H,2-12H2,1H3
InChIKeyMBLMDPPJLNQMHZ-UHFFFAOYSA-N
MW380.48 g/mol
LogP2.84
Rot. Bonds3

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

3-ethyl-3,9-bis(7-oxabicyclo[4.1.0]heptan-2-yl)-1,5,7,11-tetraoxaspiro[5.5]undecane (PubChem CID 18766950) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is 3-ethyl-3,9-bis(7-oxabicyclo[4.1.0]heptan-2-yl)-1,5,7,11-tetraoxaspiro[5.5]undecane.

Molecular Properties

Compound Name3-ethyl-3,9-bis(7-oxabicyclo[4.1.0]heptan-2-yl)-1,5,7,11-tetraoxaspiro[5.5]undecane
PubChem CID18766950
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name3-ethyl-3,9-bis(7-oxabicyclo[4.1.0]heptan-2-yl)-1,5,7,11-tetraoxaspiro[5.5]undecane
SMILESCCC1(C2CCCC3OC32)COC2(OCC(C3CCCC4OC43)CO2)OC1
InChIInChI=1S/C21H32O6/c1-2-20(15-6-4-8-17-19(15)27-17)11-24-21(25-12-20)22-9-13(10-23-21)14-5-3-7-16-18(14)26-16/h13-19H,2-12H2,1H3
InChIKeyMBLMDPPJLNQMHZ-UHFFFAOYSA-N
XLogP2.84
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 52.84
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-yl)-1,5,7,11-tetraoxaspiro[5.5]undecane?
The IUPAC name of 3-ethyl-3,9-bis(7-oxabicyclo[4.1.0]heptan-2-yl)-1,5,7,11-tetraoxaspiro[5.5]undecane (CID 18766950) is 3-ethyl-3,9-bis(7-oxabicyclo[4.1.0]heptan-2-yl)-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-yl)-1,5,7,11-tetraoxaspiro[5.5]undecane?
The canonical SMILES for 3-ethyl-3,9-bis(7-oxabicyclo[4.1.0]heptan-2-yl)-1,5,7,11-tetraoxaspiro[5.5]undecane is CCC1(C2CCCC3OC32)COC2(OCC(C3CCCC4OC43)CO2)OC1.
What is the InChIKey of 3-ethyl-3,9-bis(7-oxabicyclo[4.1.0]heptan-2-yl)-1,5,7,11-tetraoxaspiro[5.5]undecane?
The InChIKey is MBLMDPPJLNQMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O6/c1-2-20(15-6-4-8-17-19(15)27-17)11-24-21(25-12-20)22-9-13(10-23-21)14-5-3-7-16-18(14)26-16/h13-19H,2-12H2,1H3.
What are the key properties of 3-ethyl-3,9-bis(7-oxabicyclo[4.1.0]heptan-2-yl)-1,5,7,11-tetraoxaspiro[5.5]undecane?
3-ethyl-3,9-bis(7-oxabicyclo[4.1.0]heptan-2-yl)-1,5,7,11-tetraoxaspiro[5.5]undecane has a molecular weight of 380.48 g/mol, XLogP of 2.84, 3 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-yl)-1,5,7,11-tetraoxaspiro[5.5]undecane is sourced from PubChem (CID 18766950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).