(4aS,8aR)-4-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

C9H17NO — CID 59880518

IUPAC(4aS,8aR)-4-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESCN1CCO[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C9H17NO/c1-10-6-7-11-9-5-3-2-4-8(9)10/h8-9H,2-7H2,1H3/t8-,9+/m0/s1
InChIKeyWWJAUMULKQKWOA-DTWKUNHWSA-N
MW155.24 g/mol
LogP1.26
Rot. Bonds

About (4aS,8aR)-4-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

(4aS,8aR)-4-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (PubChem CID 59880518) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is (4aS,8aR)-4-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,8aR)-4-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
PubChem CID59880518
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name(4aS,8aR)-4-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESCN1CCO[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C9H17NO/c1-10-6-7-11-9-5-3-2-4-8(9)10/h8-9H,2-7H2,1H3/t8-,9+/m0/s1
InChIKeyWWJAUMULKQKWOA-DTWKUNHWSA-N
XLogP1.26
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The IUPAC name of (4aS,8aR)-4-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (CID 59880518) is (4aS,8aR)-4-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.
What is the SMILES notation for (4aS,8aR)-4-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The canonical SMILES for (4aS,8aR)-4-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is CN1CCO[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (4aS,8aR)-4-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The InChIKey is WWJAUMULKQKWOA-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H17NO/c1-10-6-7-11-9-5-3-2-4-8(9)10/h8-9H,2-7H2,1H3/t8-,9+/m0/s1.
What are the key properties of (4aS,8aR)-4-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
(4aS,8aR)-4-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine has a molecular weight of 155.24 g/mol, XLogP of 1.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is sourced from PubChem (CID 59880518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).