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

C18H33NO — CID 63399358

IUPAC6-tert-butyl-4'-methylspiro[2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-3,1'-cyclohexane]
SMILESCC1CCC2(CC1)COC1CCC(C(C)(C)C)CC1N2
InChIInChI=1S/C18H33NO/c1-13-7-9-18(10-8-13)12-20-16-6-5-14(17(2,3)4)11-15(16)19-18/h13-16,19H,5-12H2,1-4H3
InChIKeyUWSAUCZKVIHYEB-UHFFFAOYSA-N
MW279.47 g/mol
LogP4.14
Rot. Bonds

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

6-tert-butyl-4'-methylspiro[2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-3,1'-cyclohexane] (PubChem CID 63399358) has the molecular formula C18H33NO and a molecular weight of 279.47 g/mol. Its IUPAC name is 6-tert-butyl-4'-methylspiro[2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-3,1'-cyclohexane].

Molecular Properties

Compound Name6-tert-butyl-4'-methylspiro[2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-3,1'-cyclohexane]
PubChem CID63399358
Molecular FormulaC18H33NO
Molecular Weight279.47 g/mol
Exact Mass279.26
IUPAC Name6-tert-butyl-4'-methylspiro[2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-3,1'-cyclohexane]
SMILESCC1CCC2(CC1)COC1CCC(C(C)(C)C)CC1N2
InChIInChI=1S/C18H33NO/c1-13-7-9-18(10-8-13)12-20-16-6-5-14(17(2,3)4)11-15(16)19-18/h13-16,19H,5-12H2,1-4H3
InChIKeyUWSAUCZKVIHYEB-UHFFFAOYSA-N
XLogP4.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4'-methylspiro[2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-3,1'-cyclohexane]?
The IUPAC name of 6-tert-butyl-4'-methylspiro[2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-3,1'-cyclohexane] (CID 63399358) is 6-tert-butyl-4'-methylspiro[2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-3,1'-cyclohexane].
What is the SMILES notation for 6-tert-butyl-4'-methylspiro[2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-3,1'-cyclohexane]?
The canonical SMILES for 6-tert-butyl-4'-methylspiro[2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-3,1'-cyclohexane] is CC1CCC2(CC1)COC1CCC(C(C)(C)C)CC1N2.
What is the InChIKey of 6-tert-butyl-4'-methylspiro[2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-3,1'-cyclohexane]?
The InChIKey is UWSAUCZKVIHYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO/c1-13-7-9-18(10-8-13)12-20-16-6-5-14(17(2,3)4)11-15(16)19-18/h13-16,19H,5-12H2,1-4H3.
What are the key properties of 6-tert-butyl-4'-methylspiro[2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-3,1'-cyclohexane]?
6-tert-butyl-4'-methylspiro[2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-3,1'-cyclohexane] has a molecular weight of 279.47 g/mol, XLogP of 4.14, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4'-methylspiro[2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-3,1'-cyclohexane] is sourced from PubChem (CID 63399358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).