(4aR,5R,6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-5-[(3R)-3-fluoro-4-phenoxybutyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-ol

C34H43FO4Si — CID 20612562

About (4aR,5R,6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-5-[(3R)-3-fluoro-4-phenoxybutyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-ol

(4aR,5R,6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-5-[(3R)-3-fluoro-4-phenoxybutyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-ol (PubChem CID 20612562) has the molecular formula C34H43FO4Si and a molecular weight of 562.80 g/mol. Its IUPAC name is (4aR,5R,6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-5-[(3R)-3-fluoro-4-phenoxybutyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-ol.

Molecular Properties

• Compound Name: (4aR,5R,6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-5-[(3R)-3-fluoro-4-phenoxybutyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-ol
• PubChem CID: 20612562
• Molecular Formula: C34H43FO4Si
• Molecular Weight: 562.80 g/mol
• Exact Mass: 562.29
• IUPAC Name: (4aR,5R,6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-5-[(3R)-3-fluoro-4-phenoxybutyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-ol
• SMILES: CC(C)(C)[Si](O[C@@H]1C[C@@H]2OC(O)CC[C@@H]2[C@H]1CC[C@@H](F)COc1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C34H43FO4Si/c1-34(2,3)40(27-15-9-5-10-16-27,28-17-11-6-12-18-28)39-32-23-31-29(21-22-33(36)38-31)30(32)20-19-25(35)24-37-26-13-7-4-8-14-26/h4-18,25,29-33,36H,19-24H2,1-3H3/t25-,29-,30-,31+,32-,33?/m1/s1
• InChIKey: AJSCIERMLOXSSR-NFRQAAGRSA-N
• XLogP: 6.26
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.80
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
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 (4aR,5R,6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-5-[(3R)-3-fluoro-4-phenoxybutyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-ol?

The IUPAC name of (4aR,5R,6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-5-[(3R)-3-fluoro-4-phenoxybutyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-ol (CID 20612562) is (4aR,5R,6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-5-[(3R)-3-fluoro-4-phenoxybutyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-ol.

What is the SMILES notation for (4aR,5R,6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-5-[(3R)-3-fluoro-4-phenoxybutyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-ol?

The canonical SMILES for (4aR,5R,6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-5-[(3R)-3-fluoro-4-phenoxybutyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-ol is CC(C)(C)[Si](O[C@@H]1C[C@@H]2OC(O)CC[C@@H]2[C@H]1CC[C@@H](F)COc1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of (4aR,5R,6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-5-[(3R)-3-fluoro-4-phenoxybutyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-ol?

The InChIKey is AJSCIERMLOXSSR-NFRQAAGRSA-N. The full InChI is InChI=1S/C34H43FO4Si/c1-34(2,3)40(27-15-9-5-10-16-27,28-17-11-6-12-18-28)39-32-23-31-29(21-22-33(36)38-31)30(32)20-19-25(35)24-37-26-13-7-4-8-14-26/h4-18,25,29-33,36H,19-24H2,1-3H3/t25-,29-,30-,31+,32-,33?/m1/s1.

What are the key properties of (4aR,5R,6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-5-[(3R)-3-fluoro-4-phenoxybutyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-ol?

(4aR,5R,6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-5-[(3R)-3-fluoro-4-phenoxybutyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-ol has a molecular weight of 562.80 g/mol, XLogP of 6.26, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5R,6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-5-[(3R)-3-fluoro-4-phenoxybutyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-ol is sourced from PubChem (CID 20612562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).