(3S,3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C29H55FO4Si2 — CID 57321819

About (3S,3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3S,3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 57321819) has the molecular formula C29H55FO4Si2 and a molecular weight of 542.93 g/mol. Its IUPAC name is (3S,3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

• Compound Name: (3S,3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
• PubChem CID: 57321819
• Molecular Formula: C29H55FO4Si2
• Molecular Weight: 542.93 g/mol
• Exact Mass: 542.36
• IUPAC Name: (3S,3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
• SMILES: CCCCC(C)(C)C(C=C[C@@H]1[C@@H]2[C@H](C[C@H]1O[Si](C)(C)C(C)(C)C)OC(=O)[C@H]2F)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C29H55FO4Si2/c1-14-15-18-29(8,9)23(34-36(12,13)28(5,6)7)17-16-20-21(33-35(10,11)27(2,3)4)19-22-24(20)25(30)26(31)32-22/h16-17,20-25H,14-15,18-19H2,1-13H3/t20-,21+,22-,23?,24+,25-/m0/s1
• InChIKey: VNAGOHQUPLSZRJ-SOYGWJALSA-N
• XLogP: 8.44
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.93
LogP ≤ 5	8.44
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 (3S,3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?

The IUPAC name of (3S,3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 57321819) is (3S,3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

What is the SMILES notation for (3S,3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?

The canonical SMILES for (3S,3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCC(C)(C)C(C=C[C@@H]1[C@@H]2[C@H](C[C@H]1O[Si](C)(C)C(C)(C)C)OC(=O)[C@H]2F)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (3S,3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?

The InChIKey is VNAGOHQUPLSZRJ-SOYGWJALSA-N. The full InChI is InChI=1S/C29H55FO4Si2/c1-14-15-18-29(8,9)23(34-36(12,13)28(5,6)7)17-16-20-21(33-35(10,11)27(2,3)4)19-22-24(20)25(30)26(31)32-22/h16-17,20-25H,14-15,18-19H2,1-13H3/t20-,21+,22-,23?,24+,25-/m0/s1.

What are the key properties of (3S,3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?

(3S,3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 542.93 g/mol, XLogP of 8.44, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 57321819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).