[(E,1S)-1-[(1S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclopentyl]oct-2-enyl] acetate

C28H54O4Si2 — CID 11027629

About [(E,1S)-1-[(1S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclopentyl]oct-2-enyl] acetate

[(E,1S)-1-[(1S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclopentyl]oct-2-enyl] acetate (PubChem CID 11027629) has the molecular formula C28H54O4Si2 and a molecular weight of 510.91 g/mol. Its IUPAC name is [(E,1S)-1-[(1S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclopentyl]oct-2-enyl] acetate.

Molecular Properties

• Compound Name: [(E,1S)-1-[(1S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclopentyl]oct-2-enyl] acetate
• PubChem CID: 11027629
• Molecular Formula: C28H54O4Si2
• Molecular Weight: 510.91 g/mol
• Exact Mass: 510.36
• IUPAC Name: [(E,1S)-1-[(1S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclopentyl]oct-2-enyl] acetate
• SMILES: C=C1[C@@H]([C@H](/C=C/CCCCC)OC(C)=O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C28H54O4Si2/c1-14-15-16-17-18-19-23(30-22(3)29)26-21(2)24(31-33(10,11)27(4,5)6)20-25(26)32-34(12,13)28(7,8)9/h18-19,23-26H,2,14-17,20H2,1,3-13H3/b19-18+/t23-,24-,25+,26-/m0/s1
• InChIKey: KTMBGUFGTDKZSN-HRXJMNQYSA-N
• XLogP: 8.41
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.91
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 [(E,1S)-1-[(1S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclopentyl]oct-2-enyl] acetate?

The IUPAC name of [(E,1S)-1-[(1S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclopentyl]oct-2-enyl] acetate (CID 11027629) is [(E,1S)-1-[(1S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclopentyl]oct-2-enyl] acetate.

What is the SMILES notation for [(E,1S)-1-[(1S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclopentyl]oct-2-enyl] acetate?

The canonical SMILES for [(E,1S)-1-[(1S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclopentyl]oct-2-enyl] acetate is C=C1[C@@H]([C@H](/C=C/CCCCC)OC(C)=O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(E,1S)-1-[(1S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclopentyl]oct-2-enyl] acetate?

The InChIKey is KTMBGUFGTDKZSN-HRXJMNQYSA-N. The full InChI is InChI=1S/C28H54O4Si2/c1-14-15-16-17-18-19-23(30-22(3)29)26-21(2)24(31-33(10,11)27(4,5)6)20-25(26)32-34(12,13)28(7,8)9/h18-19,23-26H,2,14-17,20H2,1,3-13H3/b19-18+/t23-,24-,25+,26-/m0/s1.

What are the key properties of [(E,1S)-1-[(1S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclopentyl]oct-2-enyl] acetate?

[(E,1S)-1-[(1S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclopentyl]oct-2-enyl] acetate has a molecular weight of 510.91 g/mol, XLogP of 8.41, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1S)-1-[(1S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclopentyl]oct-2-enyl] acetate is sourced from PubChem (CID 11027629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).