5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(oxan-2-yloxy)-7a-pentyl-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-3-one

C35H50O5Si — CID 67858889

About 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(oxan-2-yloxy)-7a-pentyl-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-3-one

5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(oxan-2-yloxy)-7a-pentyl-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-3-one (PubChem CID 67858889) has the molecular formula C35H50O5Si and a molecular weight of 578.87 g/mol. Its IUPAC name is 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(oxan-2-yloxy)-7a-pentyl-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-3-one.

Molecular Properties

• Compound Name: 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(oxan-2-yloxy)-7a-pentyl-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-3-one
• PubChem CID: 67858889
• Molecular Formula: C35H50O5Si
• Molecular Weight: 578.87 g/mol
• Exact Mass: 578.34
• IUPAC Name: 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(oxan-2-yloxy)-7a-pentyl-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-3-one
• SMILES: CCCCCC12COC(=O)CC1C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(OC1CCCCO1)C2
• InChI: InChI=1S/C35H50O5Si/c1-5-6-14-21-35-24-31(40-33-20-13-15-22-37-33)29(30(35)23-32(36)38-26-35)25-39-41(34(2,3)4,27-16-9-7-10-17-27)28-18-11-8-12-19-28/h7-12,16-19,29-31,33H,5-6,13-15,20-26H2,1-4H3
• InChIKey: DNXHIIXTPKIGBN-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.87
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(oxan-2-yloxy)-7a-pentyl-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-3-one?

The IUPAC name of 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(oxan-2-yloxy)-7a-pentyl-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-3-one (CID 67858889) is 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(oxan-2-yloxy)-7a-pentyl-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-3-one.

What is the SMILES notation for 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(oxan-2-yloxy)-7a-pentyl-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-3-one?

The canonical SMILES for 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(oxan-2-yloxy)-7a-pentyl-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-3-one is CCCCCC12COC(=O)CC1C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(OC1CCCCO1)C2.

What is the InChIKey of 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(oxan-2-yloxy)-7a-pentyl-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-3-one?

The InChIKey is DNXHIIXTPKIGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50O5Si/c1-5-6-14-21-35-24-31(40-33-20-13-15-22-37-33)29(30(35)23-32(36)38-26-35)25-39-41(34(2,3)4,27-16-9-7-10-17-27)28-18-11-8-12-19-28/h7-12,16-19,29-31,33H,5-6,13-15,20-26H2,1-4H3.

What are the key properties of 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(oxan-2-yloxy)-7a-pentyl-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-3-one?

5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(oxan-2-yloxy)-7a-pentyl-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-3-one has a molecular weight of 578.87 g/mol, XLogP of 6.62, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(oxan-2-yloxy)-7a-pentyl-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-3-one is sourced from PubChem (CID 67858889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).