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

C23H36O8 — CID 22634729

IUPAC3,9-bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-1,5,7,11-tetraoxaspiro[5.5]undecane
SMILESCC1CC2OC2CC1COC1COC2(OC1)OCC(OCC1CC3OC3CC1C)CO2
InChIInChI=1S/C23H36O8/c1-13-3-19-21(30-19)5-15(13)7-24-17-9-26-23(27-10-17)28-11-18(12-29-23)25-8-16-6-22-20(31-22)4-14(16)2/h13-22H,3-12H2,1-2H3
InChIKeyHTIOJCWFUAQASG-UHFFFAOYSA-N
MW440.53 g/mol
LogP2.09
Rot. Bonds6

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

3,9-bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-1,5,7,11-tetraoxaspiro[5.5]undecane (PubChem CID 22634729) has the molecular formula C23H36O8 and a molecular weight of 440.53 g/mol. Its IUPAC name is 3,9-bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-1,5,7,11-tetraoxaspiro[5.5]undecane.

Molecular Properties

Compound Name3,9-bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-1,5,7,11-tetraoxaspiro[5.5]undecane
PubChem CID22634729
Molecular FormulaC23H36O8
Molecular Weight440.53 g/mol
Exact Mass440.24
IUPAC Name3,9-bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-1,5,7,11-tetraoxaspiro[5.5]undecane
SMILESCC1CC2OC2CC1COC1COC2(OC1)OCC(OCC1CC3OC3CC1C)CO2
InChIInChI=1S/C23H36O8/c1-13-3-19-21(30-19)5-15(13)7-24-17-9-26-23(27-10-17)28-11-18(12-29-23)25-8-16-6-22-20(31-22)4-14(16)2/h13-22H,3-12H2,1-2H3
InChIKeyHTIOJCWFUAQASG-UHFFFAOYSA-N
XLogP2.09
TPSA80.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.09
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[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-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)methoxy]-1,5,7,11-tetraoxaspiro[5.5]undecane (CID 22634729) is 3,9-bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-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)methoxy]-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)methoxy]-1,5,7,11-tetraoxaspiro[5.5]undecane is CC1CC2OC2CC1COC1COC2(OC1)OCC(OCC1CC3OC3CC1C)CO2.
What is the InChIKey of 3,9-bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-1,5,7,11-tetraoxaspiro[5.5]undecane?
The InChIKey is HTIOJCWFUAQASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O8/c1-13-3-19-21(30-19)5-15(13)7-24-17-9-26-23(27-10-17)28-11-18(12-29-23)25-8-16-6-22-20(31-22)4-14(16)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)methoxy]-1,5,7,11-tetraoxaspiro[5.5]undecane?
3,9-bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-1,5,7,11-tetraoxaspiro[5.5]undecane has a molecular weight of 440.53 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 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)methoxy]-1,5,7,11-tetraoxaspiro[5.5]undecane is sourced from PubChem (CID 22634729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).