(2R,4aR,7S,8aS)-3-[2-(2-bromophenyl)ethyl]-2-[(4-methoxyphenyl)methyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine

C27H36BrNO2 — CID 134868869

About (2R,4aR,7S,8aS)-3-[2-(2-bromophenyl)ethyl]-2-[(4-methoxyphenyl)methyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine

(2R,4aR,7S,8aS)-3-[2-(2-bromophenyl)ethyl]-2-[(4-methoxyphenyl)methyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (PubChem CID 134868869) has the molecular formula C27H36BrNO2 and a molecular weight of 486.49 g/mol. Its IUPAC name is (2R,4aR,7S,8aS)-3-[2-(2-bromophenyl)ethyl]-2-[(4-methoxyphenyl)methyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine.

Molecular Properties

• Compound Name: (2R,4aR,7S,8aS)-3-[2-(2-bromophenyl)ethyl]-2-[(4-methoxyphenyl)methyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
• PubChem CID: 134868869
• Molecular Formula: C27H36BrNO2
• Molecular Weight: 486.49 g/mol
• Exact Mass: 485.19
• IUPAC Name: (2R,4aR,7S,8aS)-3-[2-(2-bromophenyl)ethyl]-2-[(4-methoxyphenyl)methyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
• SMILES: COc1ccc(C[C@H]2O[C@H]3C[C@@H](C)CC[C@@H]3C(C)(C)N2CCc2ccccc2Br)cc1
• InChI: InChI=1S/C27H36BrNO2/c1-19-9-14-23-25(17-19)31-26(18-20-10-12-22(30-4)13-11-20)29(27(23,2)3)16-15-21-7-5-6-8-24(21)28/h5-8,10-13,19,23,25-26H,9,14-18H2,1-4H3/t19-,23-,25-,26+/m0/s1
• InChIKey: VLLXPDOUKJSKJP-QMCNGJBUSA-N
• XLogP: 6.48
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.49
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2R,4aR,7S,8aS)-3-[2-(2-bromophenyl)ethyl]-2-[(4-methoxyphenyl)methyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (CID 134868869) is (2R,4aR,7S,8aS)-3-[2-(2-bromophenyl)ethyl]-2-[(4-methoxyphenyl)methyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine.

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

The canonical SMILES for (2R,4aR,7S,8aS)-3-[2-(2-bromophenyl)ethyl]-2-[(4-methoxyphenyl)methyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is COc1ccc(C[C@H]2O[C@H]3C[C@@H](C)CC[C@@H]3C(C)(C)N2CCc2ccccc2Br)cc1.

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

The InChIKey is VLLXPDOUKJSKJP-QMCNGJBUSA-N. The full InChI is InChI=1S/C27H36BrNO2/c1-19-9-14-23-25(17-19)31-26(18-20-10-12-22(30-4)13-11-20)29(27(23,2)3)16-15-21-7-5-6-8-24(21)28/h5-8,10-13,19,23,25-26H,9,14-18H2,1-4H3/t19-,23-,25-,26+/m0/s1.

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

(2R,4aR,7S,8aS)-3-[2-(2-bromophenyl)ethyl]-2-[(4-methoxyphenyl)methyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine has a molecular weight of 486.49 g/mol, XLogP of 6.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aR,7S,8aS)-3-[2-(2-bromophenyl)ethyl]-2-[(4-methoxyphenyl)methyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is sourced from PubChem (CID 134868869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).