(4aS,6R,8aS)-6-methoxy-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine

C9H17NO2 — CID 124709188

IUPAC(4aS,6R,8aS)-6-methoxy-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine
SMILESCO[C@@H]1CC[C@@H]2OCCN[C@H]2C1
InChIInChI=1S/C9H17NO2/c1-11-7-2-3-9-8(6-7)10-4-5-12-9/h7-10H,2-6H2,1H3/t7-,8+,9+/m1/s1
InChIKeyHQIXYPVUXMMMRA-VGMNWLOBSA-N
MW171.24 g/mol
LogP0.54
Rot. Bonds1

About (4aS,6R,8aS)-6-methoxy-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine

(4aS,6R,8aS)-6-methoxy-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine (PubChem CID 124709188) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is (4aS,6R,8aS)-6-methoxy-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,6R,8aS)-6-methoxy-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine
PubChem CID124709188
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name(4aS,6R,8aS)-6-methoxy-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine
SMILESCO[C@@H]1CC[C@@H]2OCCN[C@H]2C1
InChIInChI=1S/C9H17NO2/c1-11-7-2-3-9-8(6-7)10-4-5-12-9/h7-10H,2-6H2,1H3/t7-,8+,9+/m1/s1
InChIKeyHQIXYPVUXMMMRA-VGMNWLOBSA-N
XLogP0.54
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-oxa-5-azabicyclo[4.1.0]heptane;hydrochloride
CID 54595647
7-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine
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(4aS,9aS)-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b][1,4]oxazine
CID 92720099
6-fluoro-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine
CID 90236159
2-cyclohexyl-4-methoxypiperidine
CID 105451055
cis-(1S,3R)-1,3-dimethoxycyclopentane
CID 22214084
4-methyl-2-(oxolan-2-yl)piperidine
CID 130533417
[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 171316896
(4aS,7R,8aR)-N,N-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-7-amine
CID 96997825
7-propyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine
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Frequently Asked Questions

What is the IUPAC name of (4aS,6R,8aS)-6-methoxy-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine?
The IUPAC name of (4aS,6R,8aS)-6-methoxy-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine (CID 124709188) is (4aS,6R,8aS)-6-methoxy-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine.
What is the SMILES notation for (4aS,6R,8aS)-6-methoxy-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine?
The canonical SMILES for (4aS,6R,8aS)-6-methoxy-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine is CO[C@@H]1CC[C@@H]2OCCN[C@H]2C1.
What is the InChIKey of (4aS,6R,8aS)-6-methoxy-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine?
The InChIKey is HQIXYPVUXMMMRA-VGMNWLOBSA-N. The full InChI is InChI=1S/C9H17NO2/c1-11-7-2-3-9-8(6-7)10-4-5-12-9/h7-10H,2-6H2,1H3/t7-,8+,9+/m1/s1.
What are the key properties of (4aS,6R,8aS)-6-methoxy-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine?
(4aS,6R,8aS)-6-methoxy-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine has a molecular weight of 171.24 g/mol, XLogP of 0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6R,8aS)-6-methoxy-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine is sourced from PubChem (CID 124709188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).