2-[2-[(1R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-3-propan-2-ylcyclopentyl]ethyl]cyclohexane-1,3-dione

C24H42O3Si — CID 57412965

About 2-[2-[(1R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-3-propan-2-ylcyclopentyl]ethyl]cyclohexane-1,3-dione

2-[2-[(1R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-3-propan-2-ylcyclopentyl]ethyl]cyclohexane-1,3-dione (PubChem CID 57412965) has the molecular formula C24H42O3Si and a molecular weight of 406.68 g/mol. Its IUPAC name is 2-[2-[(1R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-3-propan-2-ylcyclopentyl]ethyl]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[(1R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-3-propan-2-ylcyclopentyl]ethyl]cyclohexane-1,3-dione
• PubChem CID: 57412965
• Molecular Formula: C24H42O3Si
• Molecular Weight: 406.68 g/mol
• Exact Mass: 406.29
• IUPAC Name: 2-[2-[(1R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-3-propan-2-ylcyclopentyl]ethyl]cyclohexane-1,3-dione
• SMILES: C=C1[C@@H](C(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]1(C)CCC1C(=O)CCCC1=O
• InChI: InChI=1S/C24H42O3Si/c1-16(2)19-15-22(27-28(8,9)23(4,5)6)24(7,17(19)3)14-13-18-20(25)11-10-12-21(18)26/h16,18-19,22H,3,10-15H2,1-2,4-9H3/t19-,22-,24-/m1/s1
• InChIKey: WWACXGCPPMXWFD-ZFJSRUIDSA-N
• XLogP: 6.33
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.68
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-3-propan-2-ylcyclopentyl]ethyl]cyclohexane-1,3-dione?

The IUPAC name of 2-[2-[(1R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-3-propan-2-ylcyclopentyl]ethyl]cyclohexane-1,3-dione (CID 57412965) is 2-[2-[(1R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-3-propan-2-ylcyclopentyl]ethyl]cyclohexane-1,3-dione.

What is the SMILES notation for 2-[2-[(1R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-3-propan-2-ylcyclopentyl]ethyl]cyclohexane-1,3-dione?

The canonical SMILES for 2-[2-[(1R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-3-propan-2-ylcyclopentyl]ethyl]cyclohexane-1,3-dione is C=C1[C@@H](C(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]1(C)CCC1C(=O)CCCC1=O.

What is the InChIKey of 2-[2-[(1R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-3-propan-2-ylcyclopentyl]ethyl]cyclohexane-1,3-dione?

The InChIKey is WWACXGCPPMXWFD-ZFJSRUIDSA-N. The full InChI is InChI=1S/C24H42O3Si/c1-16(2)19-15-22(27-28(8,9)23(4,5)6)24(7,17(19)3)14-13-18-20(25)11-10-12-21(18)26/h16,18-19,22H,3,10-15H2,1-2,4-9H3/t19-,22-,24-/m1/s1.

What are the key properties of 2-[2-[(1R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-3-propan-2-ylcyclopentyl]ethyl]cyclohexane-1,3-dione?

2-[2-[(1R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-3-propan-2-ylcyclopentyl]ethyl]cyclohexane-1,3-dione has a molecular weight of 406.68 g/mol, XLogP of 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(1R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-3-propan-2-ylcyclopentyl]ethyl]cyclohexane-1,3-dione is sourced from PubChem (CID 57412965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).