cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylidenecyclopentan-1-one

C28H54O3Si2 — CID 57291931

About cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylidenecyclopentan-1-one

cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylidenecyclopentan-1-one (PubChem CID 57291931) has the molecular formula C28H54O3Si2 and a molecular weight of 494.91 g/mol. Its IUPAC name is cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylidenecyclopentan-1-one.

Molecular Properties

• Compound Name: cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylidenecyclopentan-1-one
• PubChem CID: 57291931
• Molecular Formula: C28H54O3Si2
• Molecular Weight: 494.91 g/mol
• Exact Mass: 494.36
• IUPAC Name: cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylidenecyclopentan-1-one
• SMILES: C=C1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C=C[C@H](C[C@@H](C)CCCC)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C28H54O3Si2/c1-14-15-16-21(2)19-23(30-32(10,11)27(4,5)6)17-18-24-22(3)25(29)20-26(24)31-33(12,13)28(7,8)9/h17-18,21,23-24,26H,3,14-16,19-20H2,1-2,4-13H3/t21-,23+,24+,26+/m0/s1
• InChIKey: PSJIBNVZFQGQQT-YZWUSWEISA-N
• XLogP: 8.69
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.91
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylidenecyclopentan-1-one?

The IUPAC name of cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylidenecyclopentan-1-one (CID 57291931) is cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylidenecyclopentan-1-one.

What is the SMILES notation for cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylidenecyclopentan-1-one?

The canonical SMILES for cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylidenecyclopentan-1-one is C=C1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C=C[C@H](C[C@@H](C)CCCC)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylidenecyclopentan-1-one?

The InChIKey is PSJIBNVZFQGQQT-YZWUSWEISA-N. The full InChI is InChI=1S/C28H54O3Si2/c1-14-15-16-21(2)19-23(30-32(10,11)27(4,5)6)17-18-24-22(3)25(29)20-26(24)31-33(12,13)28(7,8)9/h17-18,21,23-24,26H,3,14-16,19-20H2,1-2,4-13H3/t21-,23+,24+,26+/m0/s1.

What are the key properties of cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylidenecyclopentan-1-one?

cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylidenecyclopentan-1-one has a molecular weight of 494.91 g/mol, XLogP of 8.69, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylidenecyclopentan-1-one is sourced from PubChem (CID 57291931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).