7-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;2-tert-butylbicyclo[2.2.1]heptane;9-tert-butyl-3-oxaspiro[5.5]undecane

C37H69NO2 — CID 158888634

IUPAC7-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;2-tert-butylbicyclo[2.2.1]heptane;9-tert-butyl-3-oxaspiro[5.5]undecane
SMILESCC(C)(C)C1CC2CCC1C2.CC(C)(C)C1CCC2(CCOCC2)CC1.CC(C)(C)C1CCC2NCCOC2C1
InChIInChI=1S/C14H26O.C12H23NO.C11H20/c1-13(2,3)12-4-6-14(7-5-12)8-10-15-11-9-14;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-11(2,3)10-7-8-4-5-9(10)6-8/h12H,4-11H2,1-3H3;9-11,13H,4-8H2,1-3H3;8-10H,4-7H2,1-3H3
InChIKeyJDYCPUVAAGJGKJ-UHFFFAOYSA-N
MW559.96 g/mol
LogP9.68
Rot. Bonds

About 7-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;2-tert-butylbicyclo[2.2.1]heptane;9-tert-butyl-3-oxaspiro[5.5]undecane

7-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;2-tert-butylbicyclo[2.2.1]heptane;9-tert-butyl-3-oxaspiro[5.5]undecane (PubChem CID 158888634) has the molecular formula C37H69NO2 and a molecular weight of 559.96 g/mol. Its IUPAC name is 7-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;2-tert-butylbicyclo[2.2.1]heptane;9-tert-butyl-3-oxaspiro[5.5]undecane.

Molecular Properties

Compound Name7-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;2-tert-butylbicyclo[2.2.1]heptane;9-tert-butyl-3-oxaspiro[5.5]undecane
PubChem CID158888634
Molecular FormulaC37H69NO2
Molecular Weight559.96 g/mol
Exact Mass559.53
IUPAC Name7-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;2-tert-butylbicyclo[2.2.1]heptane;9-tert-butyl-3-oxaspiro[5.5]undecane
SMILESCC(C)(C)C1CC2CCC1C2.CC(C)(C)C1CCC2(CCOCC2)CC1.CC(C)(C)C1CCC2NCCOC2C1
InChIInChI=1S/C14H26O.C12H23NO.C11H20/c1-13(2,3)12-4-6-14(7-5-12)8-10-15-11-9-14;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-11(2,3)10-7-8-4-5-9(10)6-8/h12H,4-11H2,1-3H3;9-11,13H,4-8H2,1-3H3;8-10H,4-7H2,1-3H3
InChIKeyJDYCPUVAAGJGKJ-UHFFFAOYSA-N
XLogP9.68
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.96
LogP ≤ 59.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;2-tert-butylbicyclo[2.2.1]heptane;9-tert-butyl-3-oxaspiro[5.5]undecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;2-tert-butylbicyclo[2.2.1]heptane;9-tert-butyl-3-oxaspiro[5.5]undecane?
The IUPAC name of 7-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;2-tert-butylbicyclo[2.2.1]heptane;9-tert-butyl-3-oxaspiro[5.5]undecane (CID 158888634) is 7-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;2-tert-butylbicyclo[2.2.1]heptane;9-tert-butyl-3-oxaspiro[5.5]undecane.
What is the SMILES notation for 7-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;2-tert-butylbicyclo[2.2.1]heptane;9-tert-butyl-3-oxaspiro[5.5]undecane?
The canonical SMILES for 7-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;2-tert-butylbicyclo[2.2.1]heptane;9-tert-butyl-3-oxaspiro[5.5]undecane is CC(C)(C)C1CC2CCC1C2.CC(C)(C)C1CCC2(CCOCC2)CC1.CC(C)(C)C1CCC2NCCOC2C1.
What is the InChIKey of 7-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;2-tert-butylbicyclo[2.2.1]heptane;9-tert-butyl-3-oxaspiro[5.5]undecane?
The InChIKey is JDYCPUVAAGJGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O.C12H23NO.C11H20/c1-13(2,3)12-4-6-14(7-5-12)8-10-15-11-9-14;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-11(2,3)10-7-8-4-5-9(10)6-8/h12H,4-11H2,1-3H3;9-11,13H,4-8H2,1-3H3;8-10H,4-7H2,1-3H3.
What are the key properties of 7-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;2-tert-butylbicyclo[2.2.1]heptane;9-tert-butyl-3-oxaspiro[5.5]undecane?
7-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;2-tert-butylbicyclo[2.2.1]heptane;9-tert-butyl-3-oxaspiro[5.5]undecane has a molecular weight of 559.96 g/mol, XLogP of 9.68, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;2-tert-butylbicyclo[2.2.1]heptane;9-tert-butyl-3-oxaspiro[5.5]undecane is sourced from PubChem (CID 158888634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).