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

C21H32O8 — CID 22634738

IUPAC3,9-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1,5,7,11-tetraoxaspiro[5.5]undecane
SMILESC1CC2OC2CC1COC1COC2(OC1)OCC(OCC1CCC3OC3C1)CO2
InChIInChI=1S/C21H32O8/c1-3-17-19(28-17)5-13(1)7-22-15-9-24-21(25-10-15)26-11-16(12-27-21)23-8-14-2-4-18-20(6-14)29-18/h13-20H,1-12H2
InChIKeyAIFIQCMBOVUTAQ-UHFFFAOYSA-N
MW412.48 g/mol
LogP1.60
Rot. Bonds6

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

3,9-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1,5,7,11-tetraoxaspiro[5.5]undecane (PubChem CID 22634738) has the molecular formula C21H32O8 and a molecular weight of 412.48 g/mol. Its IUPAC name is 3,9-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1,5,7,11-tetraoxaspiro[5.5]undecane.

Molecular Properties

Compound Name3,9-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1,5,7,11-tetraoxaspiro[5.5]undecane
PubChem CID22634738
Molecular FormulaC21H32O8
Molecular Weight412.48 g/mol
Exact Mass412.21
IUPAC Name3,9-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1,5,7,11-tetraoxaspiro[5.5]undecane
SMILESC1CC2OC2CC1COC1COC2(OC1)OCC(OCC1CCC3OC3C1)CO2
InChIInChI=1S/C21H32O8/c1-3-17-19(28-17)5-13(1)7-22-15-9-24-21(25-10-15)26-11-16(12-27-21)23-8-14-2-4-18-20(6-14)29-18/h13-20H,1-12H2
InChIKeyAIFIQCMBOVUTAQ-UHFFFAOYSA-N
XLogP1.60
TPSA80.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 3,9-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1,5,7,11-tetraoxaspiro[5.5]undecane?
The IUPAC name of 3,9-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1,5,7,11-tetraoxaspiro[5.5]undecane (CID 22634738) is 3,9-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1,5,7,11-tetraoxaspiro[5.5]undecane.
What is the SMILES notation for 3,9-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1,5,7,11-tetraoxaspiro[5.5]undecane?
The canonical SMILES for 3,9-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1,5,7,11-tetraoxaspiro[5.5]undecane is C1CC2OC2CC1COC1COC2(OC1)OCC(OCC1CCC3OC3C1)CO2.
What is the InChIKey of 3,9-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1,5,7,11-tetraoxaspiro[5.5]undecane?
The InChIKey is AIFIQCMBOVUTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O8/c1-3-17-19(28-17)5-13(1)7-22-15-9-24-21(25-10-15)26-11-16(12-27-21)23-8-14-2-4-18-20(6-14)29-18/h13-20H,1-12H2.
What are the key properties of 3,9-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1,5,7,11-tetraoxaspiro[5.5]undecane?
3,9-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1,5,7,11-tetraoxaspiro[5.5]undecane has a molecular weight of 412.48 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1,5,7,11-tetraoxaspiro[5.5]undecane is sourced from PubChem (CID 22634738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).