[(3aR,4R,5S,6aS)-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate

C37H44O5Si — CID 67006167

About [(3aR,4R,5S,6aS)-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate

[(3aR,4R,5S,6aS)-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate (PubChem CID 67006167) has the molecular formula C37H44O5Si and a molecular weight of 596.84 g/mol. Its IUPAC name is [(3aR,4R,5S,6aS)-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate.

Molecular Properties

• Compound Name: [(3aR,4R,5S,6aS)-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
• PubChem CID: 67006167
• Molecular Formula: C37H44O5Si
• Molecular Weight: 596.84 g/mol
• Exact Mass: 596.30
• IUPAC Name: [(3aR,4R,5S,6aS)-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H](/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@@H]1OC(=O)c1ccc(-c2ccccc2)cc1)CCc1ccccc1
• InChI: InChI=1S/C37H44O5Si/c1-37(2,3)43(4,5)42-30(21-16-26-12-8-6-9-13-26)22-23-31-32-24-35(38)40-34(32)25-33(31)41-36(39)29-19-17-28(18-20-29)27-14-10-7-11-15-27/h6-15,17-20,22-23,30-34H,16,21,24-25H2,1-5H3/b23-22+/t30-,31-,32-,33+,34+/m1/s1
• InChIKey: JKHADYMACPRLAF-LCJROZLRSA-N
• XLogP: 8.41
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.84
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 [(3aR,4R,5S,6aS)-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate?

The IUPAC name of [(3aR,4R,5S,6aS)-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate (CID 67006167) is [(3aR,4R,5S,6aS)-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate.

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

The canonical SMILES for [(3aR,4R,5S,6aS)-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate is CC(C)(C)[Si](C)(C)O[C@@H](/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@@H]1OC(=O)c1ccc(-c2ccccc2)cc1)CCc1ccccc1.

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

The InChIKey is JKHADYMACPRLAF-LCJROZLRSA-N. The full InChI is InChI=1S/C37H44O5Si/c1-37(2,3)43(4,5)42-30(21-16-26-12-8-6-9-13-26)22-23-31-32-24-35(38)40-34(32)25-33(31)41-36(39)29-19-17-28(18-20-29)27-14-10-7-11-15-27/h6-15,17-20,22-23,30-34H,16,21,24-25H2,1-5H3/b23-22+/t30-,31-,32-,33+,34+/m1/s1.

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

[(3aR,4R,5S,6aS)-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate has a molecular weight of 596.84 g/mol, XLogP of 8.41, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,5S,6aS)-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate is sourced from PubChem (CID 67006167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).