(4aR,6R,8aS)-4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

C17H27NO2 — CID 124775370

IUPAC(4aR,6R,8aS)-4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESCO[C@@H]1CC[C@@H]2OCCN(C[C@H]3C[C@H]4C=C[C@H]3C4)[C@@H]2C1
InChIInChI=1S/C17H27NO2/c1-19-15-4-5-17-16(10-15)18(6-7-20-17)11-14-9-12-2-3-13(14)8-12/h2-3,12-17H,4-11H2,1H3/t12-,13-,14+,15+,16+,17-/m0/s1
InChIKeyPTSJCAJPKDAXJJ-PFHJDOJBSA-N
MW277.41 g/mol
LogP2.47
Rot. Bonds3

About (4aR,6R,8aS)-4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

(4aR,6R,8aS)-4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (PubChem CID 124775370) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is (4aR,6R,8aS)-4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,6R,8aS)-4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
PubChem CID124775370
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name(4aR,6R,8aS)-4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESCO[C@@H]1CC[C@@H]2OCCN(C[C@H]3C[C@H]4C=C[C@H]3C4)[C@@H]2C1
InChIInChI=1S/C17H27NO2/c1-19-15-4-5-17-16(10-15)18(6-7-20-17)11-14-9-12-2-3-13(14)8-12/h2-3,12-17H,4-11H2,1H3/t12-,13-,14+,15+,16+,17-/m0/s1
InChIKeyPTSJCAJPKDAXJJ-PFHJDOJBSA-N
XLogP2.47
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4aR,6R,8aS)-4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6R,8aS)-4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The IUPAC name of (4aR,6R,8aS)-4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (CID 124775370) is (4aR,6R,8aS)-4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.
What is the SMILES notation for (4aR,6R,8aS)-4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The canonical SMILES for (4aR,6R,8aS)-4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is CO[C@@H]1CC[C@@H]2OCCN(C[C@H]3C[C@H]4C=C[C@H]3C4)[C@@H]2C1.
What is the InChIKey of (4aR,6R,8aS)-4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The InChIKey is PTSJCAJPKDAXJJ-PFHJDOJBSA-N. The full InChI is InChI=1S/C17H27NO2/c1-19-15-4-5-17-16(10-15)18(6-7-20-17)11-14-9-12-2-3-13(14)8-12/h2-3,12-17H,4-11H2,1H3/t12-,13-,14+,15+,16+,17-/m0/s1.
What are the key properties of (4aR,6R,8aS)-4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
(4aR,6R,8aS)-4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine has a molecular weight of 277.41 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,8aS)-4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is sourced from PubChem (CID 124775370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).