3,9-bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-1,5,7,11-tetraoxaspiro[5.5]undecane

C23H36O6 — CID 22634725

IUPAC3,9-bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-1,5,7,11-tetraoxaspiro[5.5]undecane
SMILESCC1CC2OC2CC1CC1COC2(OC1)OCC(CC1CC3OC3CC1C)CO2
InChIInChI=1S/C23H36O6/c1-13-3-19-21(28-19)7-17(13)5-15-9-24-23(25-10-15)26-11-16(12-27-23)6-18-8-22-20(29-22)4-14(18)2/h13-22H,3-12H2,1-2H3
InChIKeyMDUWKCNNOKFWFK-UHFFFAOYSA-N
MW408.54 g/mol
LogP3.33
Rot. Bonds4

About 3,9-bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-1,5,7,11-tetraoxaspiro[5.5]undecane

3,9-bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-1,5,7,11-tetraoxaspiro[5.5]undecane (PubChem CID 22634725) has the molecular formula C23H36O6 and a molecular weight of 408.54 g/mol. Its IUPAC name is 3,9-bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-1,5,7,11-tetraoxaspiro[5.5]undecane.

Molecular Properties

Compound Name3,9-bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-1,5,7,11-tetraoxaspiro[5.5]undecane
PubChem CID22634725
Molecular FormulaC23H36O6
Molecular Weight408.54 g/mol
Exact Mass408.25
IUPAC Name3,9-bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-1,5,7,11-tetraoxaspiro[5.5]undecane
SMILESCC1CC2OC2CC1CC1COC2(OC1)OCC(CC1CC3OC3CC1C)CO2
InChIInChI=1S/C23H36O6/c1-13-3-19-21(28-19)7-17(13)5-15-9-24-23(25-10-15)26-11-16(12-27-23)6-18-8-22-20(29-22)4-14(18)2/h13-22H,3-12H2,1-2H3
InChIKeyMDUWKCNNOKFWFK-UHFFFAOYSA-N
XLogP3.33
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.33
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[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-1,5,7,11-tetraoxaspiro[5.5]undecane?
The IUPAC name of 3,9-bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-1,5,7,11-tetraoxaspiro[5.5]undecane (CID 22634725) is 3,9-bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-1,5,7,11-tetraoxaspiro[5.5]undecane.
What is the SMILES notation for 3,9-bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-1,5,7,11-tetraoxaspiro[5.5]undecane?
The canonical SMILES for 3,9-bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-1,5,7,11-tetraoxaspiro[5.5]undecane is CC1CC2OC2CC1CC1COC2(OC1)OCC(CC1CC3OC3CC1C)CO2.
What is the InChIKey of 3,9-bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-1,5,7,11-tetraoxaspiro[5.5]undecane?
The InChIKey is MDUWKCNNOKFWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O6/c1-13-3-19-21(28-19)7-17(13)5-15-9-24-23(25-10-15)26-11-16(12-27-23)6-18-8-22-20(29-22)4-14(18)2/h13-22H,3-12H2,1-2H3.
What are the key properties of 3,9-bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-1,5,7,11-tetraoxaspiro[5.5]undecane?
3,9-bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-1,5,7,11-tetraoxaspiro[5.5]undecane has a molecular weight of 408.54 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-1,5,7,11-tetraoxaspiro[5.5]undecane is sourced from PubChem (CID 22634725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).