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

C22H32BrNO — CID 135077362

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

(2S,7R)-2-(2-bromophenyl)-4,4,7-trimethyl-3-[(E)-2-methylbut-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (PubChem CID 135077362) has the molecular formula C22H32BrNO and a molecular weight of 406.41 g/mol. Its IUPAC name is (2S,7R)-2-(2-bromophenyl)-4,4,7-trimethyl-3-[(E)-2-methylbut-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine.

Molecular Properties

• Compound Name: (2S,7R)-2-(2-bromophenyl)-4,4,7-trimethyl-3-[(E)-2-methylbut-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
• PubChem CID: 135077362
• Molecular Formula: C22H32BrNO
• Molecular Weight: 406.41 g/mol
• Exact Mass: 405.17
• IUPAC Name: (2S,7R)-2-(2-bromophenyl)-4,4,7-trimethyl-3-[(E)-2-methylbut-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
• SMILES: C/C=C(\C)CN1[C@H](c2ccccc2Br)OC2C[C@H](C)CCC2C1(C)C
• InChI: InChI=1S/C22H32BrNO/c1-6-15(2)14-24-21(17-9-7-8-10-19(17)23)25-20-13-16(3)11-12-18(20)22(24,4)5/h6-10,16,18,20-21H,11-14H2,1-5H3/b15-6+/t16-,18?,20?,21+/m1/s1
• InChIKey: KKZZQYHICICQLH-XEVBDACISA-N
• XLogP: 6.33
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.41
LogP ≤ 5	6.33
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)-4,4,7-trimethyl-3-[(E)-2-methylbut-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?

The IUPAC name of (2S,7R)-2-(2-bromophenyl)-4,4,7-trimethyl-3-[(E)-2-methylbut-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (CID 135077362) is (2S,7R)-2-(2-bromophenyl)-4,4,7-trimethyl-3-[(E)-2-methylbut-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine.

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

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

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

The InChIKey is KKZZQYHICICQLH-XEVBDACISA-N. The full InChI is InChI=1S/C22H32BrNO/c1-6-15(2)14-24-21(17-9-7-8-10-19(17)23)25-20-13-16(3)11-12-18(20)22(24,4)5/h6-10,16,18,20-21H,11-14H2,1-5H3/b15-6+/t16-,18?,20?,21+/m1/s1.

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

(2S,7R)-2-(2-bromophenyl)-4,4,7-trimethyl-3-[(E)-2-methylbut-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine has a molecular weight of 406.41 g/mol, XLogP of 6.33, 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)-4,4,7-trimethyl-3-[(E)-2-methylbut-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is sourced from PubChem (CID 135077362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).