1-tert-butyl-3-[(1-tert-butyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane

C21H36O2 — CID 59720885

IUPAC1-tert-butyl-3-[(1-tert-butyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane
SMILESCC(C)(C)C12CC(CC3CCC4OC4(C(C)(C)C)C3)CCC1O2
InChIInChI=1S/C21H36O2/c1-18(2,3)20-12-14(7-9-16(20)22-20)11-15-8-10-17-21(13-15,23-17)19(4,5)6/h14-17H,7-13H2,1-6H3
InChIKeyXSCATYDDIDIFJJ-UHFFFAOYSA-N
MW320.52 g/mol
LogP5.34
Rot. Bonds2

About 1-tert-butyl-3-[(1-tert-butyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane

1-tert-butyl-3-[(1-tert-butyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 59720885) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is 1-tert-butyl-3-[(1-tert-butyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name1-tert-butyl-3-[(1-tert-butyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane
PubChem CID59720885
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name1-tert-butyl-3-[(1-tert-butyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane
SMILESCC(C)(C)C12CC(CC3CCC4OC4(C(C)(C)C)C3)CCC1O2
InChIInChI=1S/C21H36O2/c1-18(2,3)20-12-14(7-9-16(20)22-20)11-15-8-10-17-21(13-15,23-17)19(4,5)6/h14-17H,7-13H2,1-6H3
InChIKeyXSCATYDDIDIFJJ-UHFFFAOYSA-N
XLogP5.34
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-tert-butyl-3-[(1-tert-butyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 1-tert-butyl-3-[(1-tert-butyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane (CID 59720885) is 1-tert-butyl-3-[(1-tert-butyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 1-tert-butyl-3-[(1-tert-butyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 1-tert-butyl-3-[(1-tert-butyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane is CC(C)(C)C12CC(CC3CCC4OC4(C(C)(C)C)C3)CCC1O2.
What is the InChIKey of 1-tert-butyl-3-[(1-tert-butyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is XSCATYDDIDIFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O2/c1-18(2,3)20-12-14(7-9-16(20)22-20)11-15-8-10-17-21(13-15,23-17)19(4,5)6/h14-17H,7-13H2,1-6H3.
What are the key properties of 1-tert-butyl-3-[(1-tert-butyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane?
1-tert-butyl-3-[(1-tert-butyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 320.52 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(1-tert-butyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 59720885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).