(2S,7R)-2-(2-bromophenyl)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine

C21H30BrNO — CID 135077361

About (2S,7R)-2-(2-bromophenyl)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine

(2S,7R)-2-(2-bromophenyl)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (PubChem CID 135077361) has the molecular formula C21H30BrNO and a molecular weight of 392.38 g/mol. Its IUPAC name is (2S,7R)-2-(2-bromophenyl)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine.

Molecular Properties

• Compound Name: (2S,7R)-2-(2-bromophenyl)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
• PubChem CID: 135077361
• Molecular Formula: C21H30BrNO
• Molecular Weight: 392.38 g/mol
• Exact Mass: 391.15
• IUPAC Name: (2S,7R)-2-(2-bromophenyl)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
• SMILES: C/C=C/CN1[C@H](c2ccccc2Br)OC2C[C@H](C)CCC2C1(C)C
• InChI: InChI=1S/C21H30BrNO/c1-5-6-13-23-20(16-9-7-8-10-18(16)22)24-19-14-15(2)11-12-17(19)21(23,3)4/h5-10,15,17,19-20H,11-14H2,1-4H3/b6-5+/t15-,17?,19?,20+/m1/s1
• InChIKey: QEFHICJQOOYAHL-IGLUYANNSA-N
• XLogP: 5.94
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.38
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,7R)-2-(2-bromophenyl)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?

The IUPAC name of (2S,7R)-2-(2-bromophenyl)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (CID 135077361) is (2S,7R)-2-(2-bromophenyl)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine.

What is the SMILES notation for (2S,7R)-2-(2-bromophenyl)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?

The canonical SMILES for (2S,7R)-2-(2-bromophenyl)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is C/C=C/CN1[C@H](c2ccccc2Br)OC2C[C@H](C)CCC2C1(C)C.

What is the InChIKey of (2S,7R)-2-(2-bromophenyl)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?

The InChIKey is QEFHICJQOOYAHL-IGLUYANNSA-N. The full InChI is InChI=1S/C21H30BrNO/c1-5-6-13-23-20(16-9-7-8-10-18(16)22)24-19-14-15(2)11-12-17(19)21(23,3)4/h5-10,15,17,19-20H,11-14H2,1-4H3/b6-5+/t15-,17?,19?,20+/m1/s1.

What are the key properties of (2S,7R)-2-(2-bromophenyl)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?

(2S,7R)-2-(2-bromophenyl)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine has a molecular weight of 392.38 g/mol, XLogP of 5.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,7R)-2-(2-bromophenyl)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is sourced from PubChem (CID 135077361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).