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

C25H45BrO3Si — CID 70184862

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

(2R,6R)-6-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-methylheptanoic acid (PubChem CID 70184862) has the molecular formula C25H45BrO3Si and a molecular weight of 501.62 g/mol. Its IUPAC name is (2R,6R)-6-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-methylheptanoic acid.

Molecular Properties

• Compound Name: (2R,6R)-6-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-methylheptanoic acid
• PubChem CID: 70184862
• Molecular Formula: C25H45BrO3Si
• Molecular Weight: 501.62 g/mol
• Exact Mass: 500.23
• IUPAC Name: (2R,6R)-6-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-methylheptanoic acid
• SMILES: C[C@H](CCC[C@@](C)(O[Si](C)(C)C(C)(C)C)C(=O)O)[C@H]1CCC2C(=CBr)CCC[C@]21C
• InChI: InChI=1S/C25H45BrO3Si/c1-18(20-13-14-21-19(17-26)12-10-15-24(20,21)5)11-9-16-25(6,22(27)28)29-30(7,8)23(2,3)4/h17-18,20-21H,9-16H2,1-8H3,(H,27,28)/t18-,20-,21?,24+,25-/m1/s1
• InChIKey: RCXAPANOQRKNTC-CPNGTUIDSA-N
• XLogP: 8.15
• 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	8.15
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,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-methylheptanoic acid?

The IUPAC name of (2R,6R)-6-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-methylheptanoic acid (CID 70184862) is (2R,6R)-6-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-methylheptanoic acid.

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

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

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

The InChIKey is RCXAPANOQRKNTC-CPNGTUIDSA-N. The full InChI is InChI=1S/C25H45BrO3Si/c1-18(20-13-14-21-19(17-26)12-10-15-24(20,21)5)11-9-16-25(6,22(27)28)29-30(7,8)23(2,3)4/h17-18,20-21H,9-16H2,1-8H3,(H,27,28)/t18-,20-,21?,24+,25-/m1/s1.

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

(2R,6R)-6-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-methylheptanoic acid has a molecular weight of 501.62 g/mol, XLogP of 8.15, 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,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-methylheptanoic acid is sourced from PubChem (CID 70184862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).