1-methyl-3-[6-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]hexoxy]-7-oxabicyclo[4.1.0]heptane

C21H36O4 — CID 58879062

IUPAC1-methyl-3-[6-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]hexoxy]-7-oxabicyclo[4.1.0]heptane
SMILESCC12CC(COCCCCCCOC3CCC4OC4(C)C3)CCC1O2
InChIInChI=1S/C21H36O4/c1-20-13-16(7-9-18(20)24-20)15-22-11-5-3-4-6-12-23-17-8-10-19-21(2,14-17)25-19/h16-19H,3-15H2,1-2H3
InChIKeyDBYKNYQDWNOLGL-UHFFFAOYSA-N
MW352.52 g/mol
LogP4.25
Rot. Bonds10

About 1-methyl-3-[6-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]hexoxy]-7-oxabicyclo[4.1.0]heptane

1-methyl-3-[6-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]hexoxy]-7-oxabicyclo[4.1.0]heptane (PubChem CID 58879062) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is 1-methyl-3-[6-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]hexoxy]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name1-methyl-3-[6-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]hexoxy]-7-oxabicyclo[4.1.0]heptane
PubChem CID58879062
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name1-methyl-3-[6-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]hexoxy]-7-oxabicyclo[4.1.0]heptane
SMILESCC12CC(COCCCCCCOC3CCC4OC4(C)C3)CCC1O2
InChIInChI=1S/C21H36O4/c1-20-13-16(7-9-18(20)24-20)15-22-11-5-3-4-6-12-23-17-8-10-19-21(2,14-17)25-19/h16-19H,3-15H2,1-2H3
InChIKeyDBYKNYQDWNOLGL-UHFFFAOYSA-N
XLogP4.25
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[6-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]hexoxy]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 1-methyl-3-[6-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]hexoxy]-7-oxabicyclo[4.1.0]heptane (CID 58879062) is 1-methyl-3-[6-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]hexoxy]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 1-methyl-3-[6-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]hexoxy]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 1-methyl-3-[6-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]hexoxy]-7-oxabicyclo[4.1.0]heptane is CC12CC(COCCCCCCOC3CCC4OC4(C)C3)CCC1O2.
What is the InChIKey of 1-methyl-3-[6-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]hexoxy]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is DBYKNYQDWNOLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O4/c1-20-13-16(7-9-18(20)24-20)15-22-11-5-3-4-6-12-23-17-8-10-19-21(2,14-17)25-19/h16-19H,3-15H2,1-2H3.
What are the key properties of 1-methyl-3-[6-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]hexoxy]-7-oxabicyclo[4.1.0]heptane?
1-methyl-3-[6-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]hexoxy]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 352.52 g/mol, XLogP of 4.25, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[6-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]hexoxy]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 58879062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).