(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-hydroxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one

C25H46O3Si2 — CID 10343773

About (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-hydroxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one

(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-hydroxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one (PubChem CID 10343773) has the molecular formula C25H46O3Si2 and a molecular weight of 450.81 g/mol. Its IUPAC name is (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-hydroxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one.

Molecular Properties

• Compound Name: (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-hydroxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one
• PubChem CID: 10343773
• Molecular Formula: C25H46O3Si2
• Molecular Weight: 450.81 g/mol
• Exact Mass: 450.30
• IUPAC Name: (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-hydroxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one
• SMILES: CCCCC[C@H](O)/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1CC#C[Si](C)(C)C
• InChI: InChI=1S/C25H46O3Si2/c1-10-11-12-14-20(26)16-17-22-21(15-13-18-29(5,6)7)23(27)19-24(22)28-30(8,9)25(2,3)4/h16-17,20-22,24,26H,10-12,14-15,19H2,1-9H3/b17-16+/t20-,21+,22+,24+/m0/s1
• InChIKey: FBDFUTRKIDYWBT-SLJJRPNKSA-N
• XLogP: 6.35
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.81
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-hydroxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one?

The IUPAC name of (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-hydroxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one (CID 10343773) is (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-hydroxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one.

What is the SMILES notation for (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-hydroxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one?

The canonical SMILES for (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-hydroxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one is CCCCC[C@H](O)/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1CC#C[Si](C)(C)C.

What is the InChIKey of (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-hydroxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one?

The InChIKey is FBDFUTRKIDYWBT-SLJJRPNKSA-N. The full InChI is InChI=1S/C25H46O3Si2/c1-10-11-12-14-20(26)16-17-22-21(15-13-18-29(5,6)7)23(27)19-24(22)28-30(8,9)25(2,3)4/h16-17,20-22,24,26H,10-12,14-15,19H2,1-9H3/b17-16+/t20-,21+,22+,24+/m0/s1.

What are the key properties of (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-hydroxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one?

(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-hydroxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one has a molecular weight of 450.81 g/mol, XLogP of 6.35, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-hydroxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one is sourced from PubChem (CID 10343773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).