tert-butyl (5R)-5-[(1R,3aR,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate

C21H35BrO2 — CID 123890815

About tert-butyl (5R)-5-[(1R,3aR,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate

tert-butyl (5R)-5-[(1R,3aR,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate (PubChem CID 123890815) has the molecular formula C21H35BrO2 and a molecular weight of 399.41 g/mol. Its IUPAC name is tert-butyl (5R)-5-[(1R,3aR,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate.

Molecular Properties

• Compound Name: tert-butyl (5R)-5-[(1R,3aR,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate
• PubChem CID: 123890815
• Molecular Formula: C21H35BrO2
• Molecular Weight: 399.41 g/mol
• Exact Mass: 398.18
• IUPAC Name: tert-butyl (5R)-5-[(1R,3aR,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate
• SMILES: C[C@H](CCCC(=O)OC(C)(C)C)[C@H]1CC[C@H]2C(=CBr)CCC[C@]12C
• InChI: InChI=1S/C21H35BrO2/c1-15(8-6-10-19(23)24-20(2,3)4)17-11-12-18-16(14-22)9-7-13-21(17,18)5/h14-15,17-18H,6-13H2,1-5H3/t15-,17-,18+,21-/m1/s1
• InChIKey: ARIUPQLQDBQRLH-LAVAIGHBSA-N
• XLogP: 6.63
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.41
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-5-[(1R,3aR,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate?

The IUPAC name of tert-butyl (5R)-5-[(1R,3aR,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate (CID 123890815) is tert-butyl (5R)-5-[(1R,3aR,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate.

What is the SMILES notation for tert-butyl (5R)-5-[(1R,3aR,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate?

The canonical SMILES for tert-butyl (5R)-5-[(1R,3aR,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate is C[C@H](CCCC(=O)OC(C)(C)C)[C@H]1CC[C@H]2C(=CBr)CCC[C@]12C.

What is the InChIKey of tert-butyl (5R)-5-[(1R,3aR,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate?

The InChIKey is ARIUPQLQDBQRLH-LAVAIGHBSA-N. The full InChI is InChI=1S/C21H35BrO2/c1-15(8-6-10-19(23)24-20(2,3)4)17-11-12-18-16(14-22)9-7-13-21(17,18)5/h14-15,17-18H,6-13H2,1-5H3/t15-,17-,18+,21-/m1/s1.

What are the key properties of tert-butyl (5R)-5-[(1R,3aR,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate?

tert-butyl (5R)-5-[(1R,3aR,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate has a molecular weight of 399.41 g/mol, XLogP of 6.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5R)-5-[(1R,3aR,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate is sourced from PubChem (CID 123890815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).