6-tert-butylspiro[2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-3,1'-cyclohexane]

C17H31NO — CID 62521796

IUPAC6-tert-butylspiro[2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-3,1'-cyclohexane]
SMILESCC(C)(C)C1CCC2OCC3(CCCCC3)NC2C1
InChIInChI=1S/C17H31NO/c1-16(2,3)13-7-8-15-14(11-13)18-17(12-19-15)9-5-4-6-10-17/h13-15,18H,4-12H2,1-3H3
InChIKeyDBFOGLIELFIXJU-UHFFFAOYSA-N
MW265.44 g/mol
LogP3.89
Rot. Bonds

About 6-tert-butylspiro[2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-3,1'-cyclohexane]

6-tert-butylspiro[2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-3,1'-cyclohexane] (PubChem CID 62521796) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is 6-tert-butylspiro[2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-3,1'-cyclohexane].

Molecular Properties

Compound Name6-tert-butylspiro[2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-3,1'-cyclohexane]
PubChem CID62521796
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC Name6-tert-butylspiro[2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-3,1'-cyclohexane]
SMILESCC(C)(C)C1CCC2OCC3(CCCCC3)NC2C1
InChIInChI=1S/C17H31NO/c1-16(2,3)13-7-8-15-14(11-13)18-17(12-19-15)9-5-4-6-10-17/h13-15,18H,4-12H2,1-3H3
InChIKeyDBFOGLIELFIXJU-UHFFFAOYSA-N
XLogP3.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-tert-butylspiro[2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-3,1'-cyclohexane] with MolForge

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Launch Full Analysis

Related Compounds

6-tert-butyl-4'-methylspiro[2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-3,1'-cyclohexane]
CID 63399358
7,7-dimethylspiro[2,4,4a,5,6,7a-hexahydrocyclopenta[b][1,4]oxazine-3,1'-cyclohexane]
CID 115824706
(1S,9S,11S,14R,22R,24S)-11,24-ditert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane
CID 92962860
(1R,9S,11R,14R,22S,25S)-11,25-ditert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane
CID 92846695
(1S,9S,11S,14R,22R,24R)-11,24-ditert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane
CID 92962859
6-tert-butyl-2-cyclopropyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine
CID 63297499
6-tert-butyl-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine
CID 63183778
11,25-ditert-butyl-25-methyl-2,5,8,15,18,21-hexaoxatricyclo[20.5.0.09,14]heptacosane
CID 89050077
5-tert-butyl-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 135209925
1,3-ditert-butylcyclopentane;ethane
CID 161179598
6,6-dimethylspiro[4,4a,5,10b-tetrahydro-2H-benzo[h][1,4]benzoxazine-3,1'-cyclohexane]
CID 62522506
spiro[3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-triene-5,1'-cyclohexane]
CID 62520727

Frequently Asked Questions

What is the IUPAC name of 6-tert-butylspiro[2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-3,1'-cyclohexane]?
The IUPAC name of 6-tert-butylspiro[2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-3,1'-cyclohexane] (CID 62521796) is 6-tert-butylspiro[2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-3,1'-cyclohexane].
What is the SMILES notation for 6-tert-butylspiro[2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-3,1'-cyclohexane]?
The canonical SMILES for 6-tert-butylspiro[2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-3,1'-cyclohexane] is CC(C)(C)C1CCC2OCC3(CCCCC3)NC2C1.
What is the InChIKey of 6-tert-butylspiro[2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-3,1'-cyclohexane]?
The InChIKey is DBFOGLIELFIXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO/c1-16(2,3)13-7-8-15-14(11-13)18-17(12-19-15)9-5-4-6-10-17/h13-15,18H,4-12H2,1-3H3.
What are the key properties of 6-tert-butylspiro[2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-3,1'-cyclohexane]?
6-tert-butylspiro[2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-3,1'-cyclohexane] has a molecular weight of 265.44 g/mol, XLogP of 3.89, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butylspiro[2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-3,1'-cyclohexane] is sourced from PubChem (CID 62521796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).