4-[(4aR,5S,10bR)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol

C22H26FNO2 — CID 58956658

About 4-[(4aR,5S,10bR)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol

4-[(4aR,5S,10bR)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol (PubChem CID 58956658) has the molecular formula C22H26FNO2 and a molecular weight of 355.45 g/mol. Its IUPAC name is 4-[(4aR,5S,10bR)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol.

Molecular Properties

• Compound Name: 4-[(4aR,5S,10bR)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol
• PubChem CID: 58956658
• Molecular Formula: C22H26FNO2
• Molecular Weight: 355.45 g/mol
• Exact Mass: 355.19
• IUPAC Name: 4-[(4aR,5S,10bR)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol
• SMILES: CC(C)(C)c1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@@H](c1ccc(O)c(F)c1)N2
• InChI: InChI=1S/C22H26FNO2/c1-22(2,3)14-7-8-18-16(12-14)21-15(5-4-10-26-21)20(24-18)13-6-9-19(25)17(23)11-13/h6-9,11-12,15,20-21,24-25H,4-5,10H2,1-3H3/t15-,20-,21-/m1/s1
• InChIKey: VIKMOIOVJVDVQY-IPHXSNPTSA-N
• XLogP: 5.46
• TPSA: 41.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	355.45
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,5S,10bR)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol?

The IUPAC name of 4-[(4aR,5S,10bR)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol (CID 58956658) is 4-[(4aR,5S,10bR)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol.

What is the SMILES notation for 4-[(4aR,5S,10bR)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol?

The canonical SMILES for 4-[(4aR,5S,10bR)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol is CC(C)(C)c1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@@H](c1ccc(O)c(F)c1)N2.

What is the InChIKey of 4-[(4aR,5S,10bR)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol?

The InChIKey is VIKMOIOVJVDVQY-IPHXSNPTSA-N. The full InChI is InChI=1S/C22H26FNO2/c1-22(2,3)14-7-8-18-16(12-14)21-15(5-4-10-26-21)20(24-18)13-6-9-19(25)17(23)11-13/h6-9,11-12,15,20-21,24-25H,4-5,10H2,1-3H3/t15-,20-,21-/m1/s1.

What are the key properties of 4-[(4aR,5S,10bR)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol?

4-[(4aR,5S,10bR)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol has a molecular weight of 355.45 g/mol, XLogP of 5.46, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4aR,5S,10bR)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol is sourced from PubChem (CID 58956658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).