methyl 3-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-2-[(3-ethoxy-5-methylphenyl)methyl]-5-methyl-1,2-oxazolidine-5-carboxylate

C30H44BrNO4 — CID 58409687

About methyl 3-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-2-[(3-ethoxy-5-methylphenyl)methyl]-5-methyl-1,2-oxazolidine-5-carboxylate

methyl 3-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-2-[(3-ethoxy-5-methylphenyl)methyl]-5-methyl-1,2-oxazolidine-5-carboxylate (PubChem CID 58409687) has the molecular formula C30H44BrNO4 and a molecular weight of 562.59 g/mol. Its IUPAC name is methyl 3-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-2-[(3-ethoxy-5-methylphenyl)methyl]-5-methyl-1,2-oxazolidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-2-[(3-ethoxy-5-methylphenyl)methyl]-5-methyl-1,2-oxazolidine-5-carboxylate
• PubChem CID: 58409687
• Molecular Formula: C30H44BrNO4
• Molecular Weight: 562.59 g/mol
• Exact Mass: 561.25
• IUPAC Name: methyl 3-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-2-[(3-ethoxy-5-methylphenyl)methyl]-5-methyl-1,2-oxazolidine-5-carboxylate
• SMILES: CCOc1cc(C)cc(CN2OC(C)(C(=O)OC)CC2C[C@@H](C)[C@H]2CC[C@H]3/C(=C/Br)CCC[C@]23C)c1
• InChI: InChI=1S/C30H44BrNO4/c1-7-35-25-14-20(2)13-22(16-25)19-32-24(17-30(5,36-32)28(33)34-6)15-21(3)26-10-11-27-23(18-31)9-8-12-29(26,27)4/h13-14,16,18,21,24,26-27H,7-12,15,17,19H2,1-6H3/b23-18+/t21-,24?,26-,27+,29-,30?/m1/s1
• InChIKey: GFRKNJUFDIDLIE-RRXJXQKLSA-N
• XLogP: 7.35
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.59
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-2-[(3-ethoxy-5-methylphenyl)methyl]-5-methyl-1,2-oxazolidine-5-carboxylate?

The IUPAC name of methyl 3-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-2-[(3-ethoxy-5-methylphenyl)methyl]-5-methyl-1,2-oxazolidine-5-carboxylate (CID 58409687) is methyl 3-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-2-[(3-ethoxy-5-methylphenyl)methyl]-5-methyl-1,2-oxazolidine-5-carboxylate.

What is the SMILES notation for methyl 3-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-2-[(3-ethoxy-5-methylphenyl)methyl]-5-methyl-1,2-oxazolidine-5-carboxylate?

The canonical SMILES for methyl 3-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-2-[(3-ethoxy-5-methylphenyl)methyl]-5-methyl-1,2-oxazolidine-5-carboxylate is CCOc1cc(C)cc(CN2OC(C)(C(=O)OC)CC2C[C@@H](C)[C@H]2CC[C@H]3/C(=C/Br)CCC[C@]23C)c1.

What is the InChIKey of methyl 3-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-2-[(3-ethoxy-5-methylphenyl)methyl]-5-methyl-1,2-oxazolidine-5-carboxylate?

The InChIKey is GFRKNJUFDIDLIE-RRXJXQKLSA-N. The full InChI is InChI=1S/C30H44BrNO4/c1-7-35-25-14-20(2)13-22(16-25)19-32-24(17-30(5,36-32)28(33)34-6)15-21(3)26-10-11-27-23(18-31)9-8-12-29(26,27)4/h13-14,16,18,21,24,26-27H,7-12,15,17,19H2,1-6H3/b23-18+/t21-,24?,26-,27+,29-,30?/m1/s1.

What are the key properties of methyl 3-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-2-[(3-ethoxy-5-methylphenyl)methyl]-5-methyl-1,2-oxazolidine-5-carboxylate?

methyl 3-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-2-[(3-ethoxy-5-methylphenyl)methyl]-5-methyl-1,2-oxazolidine-5-carboxylate has a molecular weight of 562.59 g/mol, XLogP of 7.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-2-[(3-ethoxy-5-methylphenyl)methyl]-5-methyl-1,2-oxazolidine-5-carboxylate is sourced from PubChem (CID 58409687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).