diethyl 2-[(1R,2R,3R)-3-[tert-butyl(diphenyl)silyl]oxy-4,4-dimethyl-2-prop-1-en-2-ylcyclopentyl]propanedioate

C33H46O5Si — CID 10896923

About diethyl 2-[(1R,2R,3R)-3-[tert-butyl(diphenyl)silyl]oxy-4,4-dimethyl-2-prop-1-en-2-ylcyclopentyl]propanedioate

diethyl 2-[(1R,2R,3R)-3-[tert-butyl(diphenyl)silyl]oxy-4,4-dimethyl-2-prop-1-en-2-ylcyclopentyl]propanedioate (PubChem CID 10896923) has the molecular formula C33H46O5Si and a molecular weight of 550.81 g/mol. Its IUPAC name is diethyl 2-[(1R,2R,3R)-3-[tert-butyl(diphenyl)silyl]oxy-4,4-dimethyl-2-prop-1-en-2-ylcyclopentyl]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[(1R,2R,3R)-3-[tert-butyl(diphenyl)silyl]oxy-4,4-dimethyl-2-prop-1-en-2-ylcyclopentyl]propanedioate
• PubChem CID: 10896923
• Molecular Formula: C33H46O5Si
• Molecular Weight: 550.81 g/mol
• Exact Mass: 550.31
• IUPAC Name: diethyl 2-[(1R,2R,3R)-3-[tert-butyl(diphenyl)silyl]oxy-4,4-dimethyl-2-prop-1-en-2-ylcyclopentyl]propanedioate
• SMILES: C=C(C)[C@@H]1[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(C)(C)C[C@H]1C(C(=O)OCC)C(=O)OCC
• InChI: InChI=1S/C33H46O5Si/c1-10-36-30(34)28(31(35)37-11-2)26-22-33(8,9)29(27(26)23(3)4)38-39(32(5,6)7,24-18-14-12-15-19-24)25-20-16-13-17-21-25/h12-21,26-29H,3,10-11,22H2,1-2,4-9H3/t26-,27+,29-/m1/s1
• InChIKey: BRRFFXWMCSUUBY-IUAQSZDVSA-N
• XLogP: 5.91
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.81
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 diethyl 2-[(1R,2R,3R)-3-[tert-butyl(diphenyl)silyl]oxy-4,4-dimethyl-2-prop-1-en-2-ylcyclopentyl]propanedioate?

The IUPAC name of diethyl 2-[(1R,2R,3R)-3-[tert-butyl(diphenyl)silyl]oxy-4,4-dimethyl-2-prop-1-en-2-ylcyclopentyl]propanedioate (CID 10896923) is diethyl 2-[(1R,2R,3R)-3-[tert-butyl(diphenyl)silyl]oxy-4,4-dimethyl-2-prop-1-en-2-ylcyclopentyl]propanedioate.

What is the SMILES notation for diethyl 2-[(1R,2R,3R)-3-[tert-butyl(diphenyl)silyl]oxy-4,4-dimethyl-2-prop-1-en-2-ylcyclopentyl]propanedioate?

The canonical SMILES for diethyl 2-[(1R,2R,3R)-3-[tert-butyl(diphenyl)silyl]oxy-4,4-dimethyl-2-prop-1-en-2-ylcyclopentyl]propanedioate is C=C(C)[C@@H]1[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(C)(C)C[C@H]1C(C(=O)OCC)C(=O)OCC.

What is the InChIKey of diethyl 2-[(1R,2R,3R)-3-[tert-butyl(diphenyl)silyl]oxy-4,4-dimethyl-2-prop-1-en-2-ylcyclopentyl]propanedioate?

The InChIKey is BRRFFXWMCSUUBY-IUAQSZDVSA-N. The full InChI is InChI=1S/C33H46O5Si/c1-10-36-30(34)28(31(35)37-11-2)26-22-33(8,9)29(27(26)23(3)4)38-39(32(5,6)7,24-18-14-12-15-19-24)25-20-16-13-17-21-25/h12-21,26-29H,3,10-11,22H2,1-2,4-9H3/t26-,27+,29-/m1/s1.

What are the key properties of diethyl 2-[(1R,2R,3R)-3-[tert-butyl(diphenyl)silyl]oxy-4,4-dimethyl-2-prop-1-en-2-ylcyclopentyl]propanedioate?

diethyl 2-[(1R,2R,3R)-3-[tert-butyl(diphenyl)silyl]oxy-4,4-dimethyl-2-prop-1-en-2-ylcyclopentyl]propanedioate has a molecular weight of 550.81 g/mol, XLogP of 5.91, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[(1R,2R,3R)-3-[tert-butyl(diphenyl)silyl]oxy-4,4-dimethyl-2-prop-1-en-2-ylcyclopentyl]propanedioate is sourced from PubChem (CID 10896923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).