methyl 3-[(3aR,4R,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]propanoate

C19H36O5Si — CID 164674790

About methyl 3-[(3aR,4R,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]propanoate

methyl 3-[(3aR,4R,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]propanoate (PubChem CID 164674790) has the molecular formula C19H36O5Si and a molecular weight of 372.58 g/mol. Its IUPAC name is methyl 3-[(3aR,4R,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(3aR,4R,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]propanoate
• PubChem CID: 164674790
• Molecular Formula: C19H36O5Si
• Molecular Weight: 372.58 g/mol
• Exact Mass: 372.23
• IUPAC Name: methyl 3-[(3aR,4R,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]propanoate
• SMILES: CCOC1C[C@@H]2[C@@H](CCC(=O)OC)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2O1
• InChI: InChI=1S/C19H36O5Si/c1-8-22-18-11-14-13(9-10-17(20)21-5)16(12-15(14)23-18)24-25(6,7)19(2,3)4/h13-16,18H,8-12H2,1-7H3/t13-,14-,15+,16+,18?/m1/s1
• InChIKey: GHVFNZIVCSATMS-SNEBPLELSA-N
• XLogP: 4.12
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.58
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3aR,4R,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]propanoate?

The IUPAC name of methyl 3-[(3aR,4R,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]propanoate (CID 164674790) is methyl 3-[(3aR,4R,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]propanoate.

What is the SMILES notation for methyl 3-[(3aR,4R,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]propanoate?

The canonical SMILES for methyl 3-[(3aR,4R,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]propanoate is CCOC1C[C@@H]2[C@@H](CCC(=O)OC)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2O1.

What is the InChIKey of methyl 3-[(3aR,4R,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]propanoate?

The InChIKey is GHVFNZIVCSATMS-SNEBPLELSA-N. The full InChI is InChI=1S/C19H36O5Si/c1-8-22-18-11-14-13(9-10-17(20)21-5)16(12-15(14)23-18)24-25(6,7)19(2,3)4/h13-16,18H,8-12H2,1-7H3/t13-,14-,15+,16+,18?/m1/s1.

What are the key properties of methyl 3-[(3aR,4R,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]propanoate?

methyl 3-[(3aR,4R,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]propanoate has a molecular weight of 372.58 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(3aR,4R,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]propanoate is sourced from PubChem (CID 164674790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).