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

C10H19NO — CID 59880514

IUPAC(3S,4aS,8aR)-3,4-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESC[C@H]1CO[C@@H]2CCCC[C@@H]2N1C
InChIInChI=1S/C10H19NO/c1-8-7-12-10-6-4-3-5-9(10)11(8)2/h8-10H,3-7H2,1-2H3/t8-,9-,10+/m0/s1
InChIKeySVVHUMCUYFTIEO-LPEHRKFASA-N
MW169.27 g/mol
LogP1.65
Rot. Bonds

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

(3S,4aS,8aR)-3,4-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (PubChem CID 59880514) has the molecular formula C10H19NO and a molecular weight of 169.27 g/mol. Its IUPAC name is (3S,4aS,8aR)-3,4-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.

Molecular Properties

Compound Name(3S,4aS,8aR)-3,4-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
PubChem CID59880514
Molecular FormulaC10H19NO
Molecular Weight169.27 g/mol
Exact Mass169.15
IUPAC Name(3S,4aS,8aR)-3,4-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESC[C@H]1CO[C@@H]2CCCC[C@@H]2N1C
InChIInChI=1S/C10H19NO/c1-8-7-12-10-6-4-3-5-9(10)11(8)2/h8-10H,3-7H2,1-2H3/t8-,9-,10+/m0/s1
InChIKeySVVHUMCUYFTIEO-LPEHRKFASA-N
XLogP1.65
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aR)-3,4-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The IUPAC name of (3S,4aS,8aR)-3,4-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (CID 59880514) is (3S,4aS,8aR)-3,4-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.
What is the SMILES notation for (3S,4aS,8aR)-3,4-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The canonical SMILES for (3S,4aS,8aR)-3,4-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is C[C@H]1CO[C@@H]2CCCC[C@@H]2N1C.
What is the InChIKey of (3S,4aS,8aR)-3,4-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The InChIKey is SVVHUMCUYFTIEO-LPEHRKFASA-N. The full InChI is InChI=1S/C10H19NO/c1-8-7-12-10-6-4-3-5-9(10)11(8)2/h8-10H,3-7H2,1-2H3/t8-,9-,10+/m0/s1.
What are the key properties of (3S,4aS,8aR)-3,4-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
(3S,4aS,8aR)-3,4-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine has a molecular weight of 169.27 g/mol, XLogP of 1.65, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aR)-3,4-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is sourced from PubChem (CID 59880514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).