(3aS,5aR,6R,8aR,8bR)-6-[(2R)-5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-5a-methyl-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione

C23H40O4Si — CID 46894182

About (3aS,5aR,6R,8aR,8bR)-6-[(2R)-5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-5a-methyl-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione

(3aS,5aR,6R,8aR,8bR)-6-[(2R)-5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-5a-methyl-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione (PubChem CID 46894182) has the molecular formula C23H40O4Si and a molecular weight of 408.66 g/mol. Its IUPAC name is (3aS,5aR,6R,8aR,8bR)-6-[(2R)-5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-5a-methyl-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione.

Molecular Properties

• Compound Name: (3aS,5aR,6R,8aR,8bR)-6-[(2R)-5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-5a-methyl-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione
• PubChem CID: 46894182
• Molecular Formula: C23H40O4Si
• Molecular Weight: 408.66 g/mol
• Exact Mass: 408.27
• IUPAC Name: (3aS,5aR,6R,8aR,8bR)-6-[(2R)-5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-5a-methyl-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione
• SMILES: C[C@H](CCCO[Si](C)(C)C(C)(C)C)[C@H]1CC(=O)[C@@H]2[C@H]3CC(=O)O[C@H]3CC[C@]12C
• InChI: InChI=1S/C23H40O4Si/c1-15(9-8-12-26-28(6,7)22(2,3)4)17-14-18(24)21-16-13-20(25)27-19(16)10-11-23(17,21)5/h15-17,19,21H,8-14H2,1-7H3/t15-,16+,17-,19+,21+,23-/m1/s1
• InChIKey: QPWCVWFBGGOLFJ-AQTGJZCISA-N
• XLogP: 5.36
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.66
LogP ≤ 5	5.36
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,5aR,6R,8aR,8bR)-6-[(2R)-5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-5a-methyl-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione?

The IUPAC name of (3aS,5aR,6R,8aR,8bR)-6-[(2R)-5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-5a-methyl-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione (CID 46894182) is (3aS,5aR,6R,8aR,8bR)-6-[(2R)-5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-5a-methyl-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione.

What is the SMILES notation for (3aS,5aR,6R,8aR,8bR)-6-[(2R)-5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-5a-methyl-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione?

The canonical SMILES for (3aS,5aR,6R,8aR,8bR)-6-[(2R)-5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-5a-methyl-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione is C[C@H](CCCO[Si](C)(C)C(C)(C)C)[C@H]1CC(=O)[C@@H]2[C@H]3CC(=O)O[C@H]3CC[C@]12C.

What is the InChIKey of (3aS,5aR,6R,8aR,8bR)-6-[(2R)-5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-5a-methyl-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione?

The InChIKey is QPWCVWFBGGOLFJ-AQTGJZCISA-N. The full InChI is InChI=1S/C23H40O4Si/c1-15(9-8-12-26-28(6,7)22(2,3)4)17-14-18(24)21-16-13-20(25)27-19(16)10-11-23(17,21)5/h15-17,19,21H,8-14H2,1-7H3/t15-,16+,17-,19+,21+,23-/m1/s1.

What are the key properties of (3aS,5aR,6R,8aR,8bR)-6-[(2R)-5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-5a-methyl-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione?

(3aS,5aR,6R,8aR,8bR)-6-[(2R)-5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-5a-methyl-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione has a molecular weight of 408.66 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,5aR,6R,8aR,8bR)-6-[(2R)-5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-5a-methyl-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione is sourced from PubChem (CID 46894182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).