4,8-dibutyl-6-[(2S)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine

C41H47F3O5P2 — CID 162740198

About 4,8-dibutyl-6-[(2S)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine

4,8-dibutyl-6-[(2S)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine (PubChem CID 162740198) has the molecular formula C41H47F3O5P2 and a molecular weight of 738.76 g/mol. Its IUPAC name is 4,8-dibutyl-6-[(2S)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine.

Molecular Properties

• Compound Name: 4,8-dibutyl-6-[(2S)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine
• PubChem CID: 162740198
• Molecular Formula: C41H47F3O5P2
• Molecular Weight: 738.76 g/mol
• Exact Mass: 738.29
• IUPAC Name: 4,8-dibutyl-6-[(2S)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine
• SMILES: CCCCc1cc(OC)cc2c1op(O[C@H](CP1[C@@H](c3ccccc3)CC[C@@H]1c1ccccc1)C(F)(F)F)oc1c(CCCC)cc(OC)cc12
• InChI: InChI=1S/C41H47F3O5P2/c1-5-7-15-30-23-32(45-3)25-34-35-26-33(46-4)24-31(16-8-6-2)40(35)49-51(48-39(30)34)47-38(41(42,43)44)27-50-36(28-17-11-9-12-18-28)21-22-37(50)29-19-13-10-14-20-29/h9-14,17-20,23-26,36-38H,5-8,15-16,21-22,27H2,1-4H3/t36-,37-,38-/m1/s1
• InChIKey: ZYSZUYPFHVOSGN-UJTUJTOWSA-N
• XLogP: 13.11
• TPSA: 53.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.76
LogP ≤ 5	13.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,8-dibutyl-6-[(2S)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine?

The IUPAC name of 4,8-dibutyl-6-[(2S)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine (CID 162740198) is 4,8-dibutyl-6-[(2S)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine.

What is the SMILES notation for 4,8-dibutyl-6-[(2S)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine?

The canonical SMILES for 4,8-dibutyl-6-[(2S)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine is CCCCc1cc(OC)cc2c1op(O[C@H](CP1[C@@H](c3ccccc3)CC[C@@H]1c1ccccc1)C(F)(F)F)oc1c(CCCC)cc(OC)cc12.

What is the InChIKey of 4,8-dibutyl-6-[(2S)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine?

The InChIKey is ZYSZUYPFHVOSGN-UJTUJTOWSA-N. The full InChI is InChI=1S/C41H47F3O5P2/c1-5-7-15-30-23-32(45-3)25-34-35-26-33(46-4)24-31(16-8-6-2)40(35)49-51(48-39(30)34)47-38(41(42,43)44)27-50-36(28-17-11-9-12-18-28)21-22-37(50)29-19-13-10-14-20-29/h9-14,17-20,23-26,36-38H,5-8,15-16,21-22,27H2,1-4H3/t36-,37-,38-/m1/s1.

What are the key properties of 4,8-dibutyl-6-[(2S)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine?

4,8-dibutyl-6-[(2S)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine has a molecular weight of 738.76 g/mol, XLogP of 13.11, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,8-dibutyl-6-[(2S)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine is sourced from PubChem (CID 162740198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).