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

C27H54O4Si2 — CID 57206954

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

(3aS,4S,5S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 57206954) has the molecular formula C27H54O4Si2 and a molecular weight of 498.90 g/mol. Its IUPAC name is (3aS,4S,5S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

• Compound Name: (3aS,4S,5S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
• PubChem CID: 57206954
• Molecular Formula: C27H54O4Si2
• Molecular Weight: 498.90 g/mol
• Exact Mass: 498.36
• IUPAC Name: (3aS,4S,5S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
• SMILES: CCCCC[C@@H](CC[C@H]1[C@@H]2CC(=O)O[C@@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H54O4Si2/c1-12-13-14-15-20(30-32(8,9)26(2,3)4)16-17-21-22-18-25(28)29-23(22)19-24(21)31-33(10,11)27(5,6)7/h20-24H,12-19H2,1-11H3/t20-,21-,22-,23+,24-/m0/s1
• InChIKey: UFENEMYVKBVABH-NLPWIYRPSA-N
• XLogP: 8.08
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.90
LogP ≤ 5	8.08
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'}

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?

The IUPAC name of (3aS,4S,5S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 57206954) is (3aS,4S,5S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

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

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

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

The InChIKey is UFENEMYVKBVABH-NLPWIYRPSA-N. The full InChI is InChI=1S/C27H54O4Si2/c1-12-13-14-15-20(30-32(8,9)26(2,3)4)16-17-21-22-18-25(28)29-23(22)19-24(21)31-33(10,11)27(5,6)7/h20-24H,12-19H2,1-11H3/t20-,21-,22-,23+,24-/m0/s1.

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

(3aS,4S,5S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 498.90 g/mol, XLogP of 8.08, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4S,5S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 57206954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).