(2S,4aS,7R,8aR)-3-[(2S,3R)-3-methoxy-3-phenyl-2-phenylselanylpropyl]-4,4,7-trimethyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine

C33H41NO2Se — CID 11685516

About (2S,4aS,7R,8aR)-3-[(2S,3R)-3-methoxy-3-phenyl-2-phenylselanylpropyl]-4,4,7-trimethyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine

(2S,4aS,7R,8aR)-3-[(2S,3R)-3-methoxy-3-phenyl-2-phenylselanylpropyl]-4,4,7-trimethyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (PubChem CID 11685516) has the molecular formula C33H41NO2Se and a molecular weight of 562.66 g/mol. Its IUPAC name is (2S,4aS,7R,8aR)-3-[(2S,3R)-3-methoxy-3-phenyl-2-phenylselanylpropyl]-4,4,7-trimethyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine.

Molecular Properties

• Compound Name: (2S,4aS,7R,8aR)-3-[(2S,3R)-3-methoxy-3-phenyl-2-phenylselanylpropyl]-4,4,7-trimethyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
• PubChem CID: 11685516
• Molecular Formula: C33H41NO2Se
• Molecular Weight: 562.66 g/mol
• Exact Mass: 563.23
• IUPAC Name: (2S,4aS,7R,8aR)-3-[(2S,3R)-3-methoxy-3-phenyl-2-phenylselanylpropyl]-4,4,7-trimethyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
• SMILES: CO[C@H](c1ccccc1)[C@H](CN1[C@H](c2ccccc2)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C)[Se]c1ccccc1
• InChI: InChI=1S/C33H41NO2Se/c1-24-20-21-28-29(22-24)36-32(26-16-10-6-11-17-26)34(33(28,2)3)23-30(37-27-18-12-7-13-19-27)31(35-4)25-14-8-5-9-15-25/h5-19,24,28-32H,20-23H2,1-4H3/t24-,28-,29-,30+,31-,32+/m1/s1
• InChIKey: OPNJERIXEJFERV-LLYXLEJJSA-N
• XLogP: 6.81
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.66
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,7R,8aR)-3-[(2S,3R)-3-methoxy-3-phenyl-2-phenylselanylpropyl]-4,4,7-trimethyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?

The IUPAC name of (2S,4aS,7R,8aR)-3-[(2S,3R)-3-methoxy-3-phenyl-2-phenylselanylpropyl]-4,4,7-trimethyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (CID 11685516) is (2S,4aS,7R,8aR)-3-[(2S,3R)-3-methoxy-3-phenyl-2-phenylselanylpropyl]-4,4,7-trimethyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine.

What is the SMILES notation for (2S,4aS,7R,8aR)-3-[(2S,3R)-3-methoxy-3-phenyl-2-phenylselanylpropyl]-4,4,7-trimethyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?

The canonical SMILES for (2S,4aS,7R,8aR)-3-[(2S,3R)-3-methoxy-3-phenyl-2-phenylselanylpropyl]-4,4,7-trimethyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is CO[C@H](c1ccccc1)[C@H](CN1[C@H](c2ccccc2)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C)[Se]c1ccccc1.

What is the InChIKey of (2S,4aS,7R,8aR)-3-[(2S,3R)-3-methoxy-3-phenyl-2-phenylselanylpropyl]-4,4,7-trimethyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?

The InChIKey is OPNJERIXEJFERV-LLYXLEJJSA-N. The full InChI is InChI=1S/C33H41NO2Se/c1-24-20-21-28-29(22-24)36-32(26-16-10-6-11-17-26)34(33(28,2)3)23-30(37-27-18-12-7-13-19-27)31(35-4)25-14-8-5-9-15-25/h5-19,24,28-32H,20-23H2,1-4H3/t24-,28-,29-,30+,31-,32+/m1/s1.

What are the key properties of (2S,4aS,7R,8aR)-3-[(2S,3R)-3-methoxy-3-phenyl-2-phenylselanylpropyl]-4,4,7-trimethyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?

(2S,4aS,7R,8aR)-3-[(2S,3R)-3-methoxy-3-phenyl-2-phenylselanylpropyl]-4,4,7-trimethyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine has a molecular weight of 562.66 g/mol, XLogP of 6.81, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aS,7R,8aR)-3-[(2S,3R)-3-methoxy-3-phenyl-2-phenylselanylpropyl]-4,4,7-trimethyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is sourced from PubChem (CID 11685516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).