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

C24H44O4Si — CID 70218603

About (2R,6R)-6-[(1R,7aS)-7a-methyl-4-oxo-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)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-methylheptanoic acid (PubChem CID 70218603) has the molecular formula C24H44O4Si and a molecular weight of 424.70 g/mol. Its IUPAC name is (2R,6R)-6-[(1R,7aS)-7a-methyl-4-oxo-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)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-methylheptanoic acid
• PubChem CID: 70218603
• Molecular Formula: C24H44O4Si
• Molecular Weight: 424.70 g/mol
• Exact Mass: 424.30
• IUPAC Name: (2R,6R)-6-[(1R,7aS)-7a-methyl-4-oxo-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(=O)CCC[C@]21C
• InChI: InChI=1S/C24H44O4Si/c1-17(18-13-14-19-20(25)12-10-15-23(18,19)5)11-9-16-24(6,21(26)27)28-29(7,8)22(2,3)4/h17-19H,9-16H2,1-8H3,(H,26,27)/t17-,18-,19?,23+,24-/m1/s1
• InChIKey: VOPZZFVMTJHEGS-NAYZRKBASA-N
• XLogP: 6.44
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.70
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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)-7a-methyl-4-oxo-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)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-methylheptanoic acid (CID 70218603) is (2R,6R)-6-[(1R,7aS)-7a-methyl-4-oxo-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)-7a-methyl-4-oxo-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)-7a-methyl-4-oxo-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(=O)CCC[C@]21C.

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

The InChIKey is VOPZZFVMTJHEGS-NAYZRKBASA-N. The full InChI is InChI=1S/C24H44O4Si/c1-17(18-13-14-19-20(25)12-10-15-23(18,19)5)11-9-16-24(6,21(26)27)28-29(7,8)22(2,3)4/h17-19H,9-16H2,1-8H3,(H,26,27)/t17-,18-,19?,23+,24-/m1/s1.

What are the key properties of (2R,6R)-6-[(1R,7aS)-7a-methyl-4-oxo-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)-7a-methyl-4-oxo-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 424.70 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,6R)-6-[(1R,7aS)-7a-methyl-4-oxo-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 70218603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).