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

C21H42O4Si2 — CID 46176851

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

(3aR,4R,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 46176851) has the molecular formula C21H42O4Si2 and a molecular weight of 414.74 g/mol. Its IUPAC name is (3aR,4R,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

• Compound Name: (3aR,4R,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
• PubChem CID: 46176851
• Molecular Formula: C21H42O4Si2
• Molecular Weight: 414.74 g/mol
• Exact Mass: 414.26
• IUPAC Name: (3aR,4R,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
• SMILES: C[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]2CC(=O)O[C@H]2[C@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C21H42O4Si2/c1-14-16(13-23-26(8,9)20(2,3)4)15-12-17(22)24-19(15)18(14)25-27(10,11)21(5,6)7/h14-16,18-19H,12-13H2,1-11H3/t14-,15-,16-,18+,19-/m1/s1
• InChIKey: SHPKYLVPDBMCKP-LLLOQXOTSA-N
• XLogP: 5.60
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.74
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3aR,4R,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 46176851) is (3aR,4R,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

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

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

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

The InChIKey is SHPKYLVPDBMCKP-LLLOQXOTSA-N. The full InChI is InChI=1S/C21H42O4Si2/c1-14-16(13-23-26(8,9)20(2,3)4)15-12-17(22)24-19(15)18(14)25-27(10,11)21(5,6)7/h14-16,18-19H,12-13H2,1-11H3/t14-,15-,16-,18+,19-/m1/s1.

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

(3aR,4R,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 414.74 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 46176851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).