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

C25H45BrO3Si — CID 173275145

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

(2R,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-tert-butyl-3-dimethylsilyloxy-2-methylheptanoic acid (PubChem CID 173275145) has the molecular formula C25H45BrO3Si and a molecular weight of 501.62 g/mol. Its IUPAC name is (2R,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-tert-butyl-3-dimethylsilyloxy-2-methylheptanoic acid.

Molecular Properties

• Compound Name: (2R,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-tert-butyl-3-dimethylsilyloxy-2-methylheptanoic acid
• PubChem CID: 173275145
• Molecular Formula: C25H45BrO3Si
• Molecular Weight: 501.62 g/mol
• Exact Mass: 500.23
• IUPAC Name: (2R,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-tert-butyl-3-dimethylsilyloxy-2-methylheptanoic acid
• SMILES: C[C@H](CCC(O[SiH](C)C)[C@](C)(C(=O)O)C(C)(C)C)[C@H]1CCC2C(=CBr)CCC[C@@]21C
• InChI: InChI=1S/C25H45BrO3Si/c1-17(19-12-13-20-18(16-26)10-9-15-24(19,20)5)11-14-21(29-30(7)8)25(6,22(27)28)23(2,3)4/h16-17,19-21,30H,9-15H2,1-8H3,(H,27,28)/t17-,19-,20?,21?,24-,25-/m1/s1
• InChIKey: DTOMVCYAKHJKFU-XYJFKWKASA-N
• XLogP: 7.40
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.62
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-tert-butyl-3-dimethylsilyloxy-2-methylheptanoic acid (CID 173275145) is (2R,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-tert-butyl-3-dimethylsilyloxy-2-methylheptanoic acid.

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

The canonical SMILES for (2R,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-tert-butyl-3-dimethylsilyloxy-2-methylheptanoic acid is C[C@H](CCC(O[SiH](C)C)[C@](C)(C(=O)O)C(C)(C)C)[C@H]1CCC2C(=CBr)CCC[C@@]21C.

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

The InChIKey is DTOMVCYAKHJKFU-XYJFKWKASA-N. The full InChI is InChI=1S/C25H45BrO3Si/c1-17(19-12-13-20-18(16-26)10-9-15-24(19,20)5)11-14-21(29-30(7)8)25(6,22(27)28)23(2,3)4/h16-17,19-21,30H,9-15H2,1-8H3,(H,27,28)/t17-,19-,20?,21?,24-,25-/m1/s1.

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

(2R,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-tert-butyl-3-dimethylsilyloxy-2-methylheptanoic acid has a molecular weight of 501.62 g/mol, XLogP of 7.40, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-tert-butyl-3-dimethylsilyloxy-2-methylheptanoic acid is sourced from PubChem (CID 173275145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).