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

C21H32O6 — CID 22634722

IUPAC3,9-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-1,5,7,11-tetraoxaspiro[5.5]undecane
SMILESC1CC2OC2CC1CC1COC2(OC1)OCC(CC1CCC3OC3C1)CO2
InChIInChI=1S/C21H32O6/c1-3-17-19(26-17)7-13(1)5-15-9-22-21(23-10-15)24-11-16(12-25-21)6-14-2-4-18-20(8-14)27-18/h13-20H,1-12H2
InChIKeyDOSUQXLKOJNLOT-UHFFFAOYSA-N
MW380.48 g/mol
LogP2.84
Rot. Bonds4

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

3,9-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-1,5,7,11-tetraoxaspiro[5.5]undecane (PubChem CID 22634722) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is 3,9-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-1,5,7,11-tetraoxaspiro[5.5]undecane.

Molecular Properties

Compound Name3,9-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-1,5,7,11-tetraoxaspiro[5.5]undecane
PubChem CID22634722
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name3,9-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-1,5,7,11-tetraoxaspiro[5.5]undecane
SMILESC1CC2OC2CC1CC1COC2(OC1)OCC(CC1CCC3OC3C1)CO2
InChIInChI=1S/C21H32O6/c1-3-17-19(26-17)7-13(1)5-15-9-22-21(23-10-15)24-11-16(12-25-21)6-14-2-4-18-20(8-14)27-18/h13-20H,1-12H2
InChIKeyDOSUQXLKOJNLOT-UHFFFAOYSA-N
XLogP2.84
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
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 3,9-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-1,5,7,11-tetraoxaspiro[5.5]undecane?
The IUPAC name of 3,9-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-1,5,7,11-tetraoxaspiro[5.5]undecane (CID 22634722) is 3,9-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-1,5,7,11-tetraoxaspiro[5.5]undecane.
What is the SMILES notation for 3,9-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-1,5,7,11-tetraoxaspiro[5.5]undecane?
The canonical SMILES for 3,9-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-1,5,7,11-tetraoxaspiro[5.5]undecane is C1CC2OC2CC1CC1COC2(OC1)OCC(CC1CCC3OC3C1)CO2.
What is the InChIKey of 3,9-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-1,5,7,11-tetraoxaspiro[5.5]undecane?
The InChIKey is DOSUQXLKOJNLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O6/c1-3-17-19(26-17)7-13(1)5-15-9-22-21(23-10-15)24-11-16(12-25-21)6-14-2-4-18-20(8-14)27-18/h13-20H,1-12H2.
What are the key properties of 3,9-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-1,5,7,11-tetraoxaspiro[5.5]undecane?
3,9-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-1,5,7,11-tetraoxaspiro[5.5]undecane has a molecular weight of 380.48 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-1,5,7,11-tetraoxaspiro[5.5]undecane is sourced from PubChem (CID 22634722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).