(3aS,4S,6aR)-4-[6-[tert-butyl(diphenyl)silyl]oxyhexyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C29H40O3Si — CID 11167187

About (3aS,4S,6aR)-4-[6-[tert-butyl(diphenyl)silyl]oxyhexyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aS,4S,6aR)-4-[6-[tert-butyl(diphenyl)silyl]oxyhexyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 11167187) has the molecular formula C29H40O3Si and a molecular weight of 464.72 g/mol. Its IUPAC name is (3aS,4S,6aR)-4-[6-[tert-butyl(diphenyl)silyl]oxyhexyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

• Compound Name: (3aS,4S,6aR)-4-[6-[tert-butyl(diphenyl)silyl]oxyhexyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
• PubChem CID: 11167187
• Molecular Formula: C29H40O3Si
• Molecular Weight: 464.72 g/mol
• Exact Mass: 464.27
• IUPAC Name: (3aS,4S,6aR)-4-[6-[tert-butyl(diphenyl)silyl]oxyhexyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
• SMILES: CC(C)(C)[Si](OCCCCCC[C@H]1CC[C@H]2OC(=O)C[C@@H]12)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H40O3Si/c1-29(2,3)33(24-15-9-6-10-16-24,25-17-11-7-12-18-25)31-21-13-5-4-8-14-23-19-20-27-26(23)22-28(30)32-27/h6-7,9-12,15-18,23,26-27H,4-5,8,13-14,19-22H2,1-3H3/t23-,26-,27+/m0/s1
• InChIKey: LWTOVBNQZQKVCR-MSLLRLGPSA-N
• XLogP: 5.86
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.72
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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,4S,6aR)-4-[6-[tert-butyl(diphenyl)silyl]oxyhexyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?

The IUPAC name of (3aS,4S,6aR)-4-[6-[tert-butyl(diphenyl)silyl]oxyhexyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 11167187) is (3aS,4S,6aR)-4-[6-[tert-butyl(diphenyl)silyl]oxyhexyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

What is the SMILES notation for (3aS,4S,6aR)-4-[6-[tert-butyl(diphenyl)silyl]oxyhexyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?

The canonical SMILES for (3aS,4S,6aR)-4-[6-[tert-butyl(diphenyl)silyl]oxyhexyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CC(C)(C)[Si](OCCCCCC[C@H]1CC[C@H]2OC(=O)C[C@@H]12)(c1ccccc1)c1ccccc1.

What is the InChIKey of (3aS,4S,6aR)-4-[6-[tert-butyl(diphenyl)silyl]oxyhexyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?

The InChIKey is LWTOVBNQZQKVCR-MSLLRLGPSA-N. The full InChI is InChI=1S/C29H40O3Si/c1-29(2,3)33(24-15-9-6-10-16-24,25-17-11-7-12-18-25)31-21-13-5-4-8-14-23-19-20-27-26(23)22-28(30)32-27/h6-7,9-12,15-18,23,26-27H,4-5,8,13-14,19-22H2,1-3H3/t23-,26-,27+/m0/s1.

What are the key properties of (3aS,4S,6aR)-4-[6-[tert-butyl(diphenyl)silyl]oxyhexyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?

(3aS,4S,6aR)-4-[6-[tert-butyl(diphenyl)silyl]oxyhexyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 464.72 g/mol, XLogP of 5.86, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4S,6aR)-4-[6-[tert-butyl(diphenyl)silyl]oxyhexyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 11167187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).