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

C28H38BrNO3 — CID 134868889

About (2R,4aR,7S,8aS)-3-[2-(2-bromophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)methyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (PubChem CID 134868889) has the molecular formula C28H38BrNO3 and a molecular weight of 516.52 g/mol. Its IUPAC name is (2R,4aR,7S,8aS)-3-[2-(2-bromophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)methyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
• PubChem CID: 134868889
• Molecular Formula: C28H38BrNO3
• Molecular Weight: 516.52 g/mol
• Exact Mass: 515.20
• IUPAC Name: (2R,4aR,7S,8aS)-3-[2-(2-bromophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)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)cc1OC
• InChI: InChI=1S/C28H38BrNO3/c1-19-10-12-22-25(16-19)33-27(18-20-11-13-24(31-4)26(17-20)32-5)30(28(22,2)3)15-14-21-8-6-7-9-23(21)29/h6-9,11,13,17,19,22,25,27H,10,12,14-16,18H2,1-5H3/t19-,22-,25-,27+/m0/s1
• InChIKey: WXMPGBSBJWEXDC-KUVOVLKESA-N
• XLogP: 6.49
• TPSA: 30.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.52
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,7S,8aS)-3-[2-(2-bromophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)methyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (CID 134868889) is (2R,4aR,7S,8aS)-3-[2-(2-bromophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)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)cc1OC.

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

The InChIKey is WXMPGBSBJWEXDC-KUVOVLKESA-N. The full InChI is InChI=1S/C28H38BrNO3/c1-19-10-12-22-25(16-19)33-27(18-20-11-13-24(31-4)26(17-20)32-5)30(28(22,2)3)15-14-21-8-6-7-9-23(21)29/h6-9,11,13,17,19,22,25,27H,10,12,14-16,18H2,1-5H3/t19-,22-,25-,27+/m0/s1.

What are the key properties of (2R,4aR,7S,8aS)-3-[2-(2-bromophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)methyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine has a molecular weight of 516.52 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aR,7S,8aS)-3-[2-(2-bromophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is sourced from PubChem (CID 134868889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).