tert-butyl 2-[(1R,5S)-5-[(1R,2R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylpropyl]cyclopent-2-en-1-yl]acetate

C27H54O4Si2 — CID 71479945

About tert-butyl 2-[(1R,5S)-5-[(1R,2R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylpropyl]cyclopent-2-en-1-yl]acetate

tert-butyl 2-[(1R,5S)-5-[(1R,2R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylpropyl]cyclopent-2-en-1-yl]acetate (PubChem CID 71479945) has the molecular formula C27H54O4Si2 and a molecular weight of 498.90 g/mol. Its IUPAC name is tert-butyl 2-[(1R,5S)-5-[(1R,2R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylpropyl]cyclopent-2-en-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(1R,5S)-5-[(1R,2R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylpropyl]cyclopent-2-en-1-yl]acetate
• PubChem CID: 71479945
• Molecular Formula: C27H54O4Si2
• Molecular Weight: 498.90 g/mol
• Exact Mass: 498.36
• IUPAC Name: tert-butyl 2-[(1R,5S)-5-[(1R,2R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylpropyl]cyclopent-2-en-1-yl]acetate
• SMILES: C[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC=C[C@H]1CC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H54O4Si2/c1-20(19-29-32(11,12)26(5,6)7)24(31-33(13,14)27(8,9)10)22-17-15-16-21(22)18-23(28)30-25(2,3)4/h15-16,20-22,24H,17-19H2,1-14H3/t20-,21+,22+,24+/m1/s1
• InChIKey: JQYCUZSNFCTKQC-VCHRRKICSA-N
• XLogP: 7.96
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.90
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R,5S)-5-[(1R,2R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylpropyl]cyclopent-2-en-1-yl]acetate?

The IUPAC name of tert-butyl 2-[(1R,5S)-5-[(1R,2R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylpropyl]cyclopent-2-en-1-yl]acetate (CID 71479945) is tert-butyl 2-[(1R,5S)-5-[(1R,2R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylpropyl]cyclopent-2-en-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(1R,5S)-5-[(1R,2R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylpropyl]cyclopent-2-en-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[(1R,5S)-5-[(1R,2R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylpropyl]cyclopent-2-en-1-yl]acetate is C[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC=C[C@H]1CC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[(1R,5S)-5-[(1R,2R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylpropyl]cyclopent-2-en-1-yl]acetate?

The InChIKey is JQYCUZSNFCTKQC-VCHRRKICSA-N. The full InChI is InChI=1S/C27H54O4Si2/c1-20(19-29-32(11,12)26(5,6)7)24(31-33(13,14)27(8,9)10)22-17-15-16-21(22)18-23(28)30-25(2,3)4/h15-16,20-22,24H,17-19H2,1-14H3/t20-,21+,22+,24+/m1/s1.

What are the key properties of tert-butyl 2-[(1R,5S)-5-[(1R,2R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylpropyl]cyclopent-2-en-1-yl]acetate?

tert-butyl 2-[(1R,5S)-5-[(1R,2R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylpropyl]cyclopent-2-en-1-yl]acetate has a molecular weight of 498.90 g/mol, XLogP of 7.96, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(1R,5S)-5-[(1R,2R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylpropyl]cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 71479945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).