tert-butyl-[(3S,4S,5R,6Z)-8-(2,2-difluorohept-6-enoxy)-3-methoxy-5,7-dimethylocta-1,6-dien-4-yl]oxy-dimethylsilane

C24H44F2O3Si — CID 89395602

About tert-butyl-[(3S,4S,5R,6Z)-8-(2,2-difluorohept-6-enoxy)-3-methoxy-5,7-dimethylocta-1,6-dien-4-yl]oxy-dimethylsilane

tert-butyl-[(3S,4S,5R,6Z)-8-(2,2-difluorohept-6-enoxy)-3-methoxy-5,7-dimethylocta-1,6-dien-4-yl]oxy-dimethylsilane (PubChem CID 89395602) has the molecular formula C24H44F2O3Si and a molecular weight of 446.70 g/mol. Its IUPAC name is tert-butyl-[(3S,4S,5R,6Z)-8-(2,2-difluorohept-6-enoxy)-3-methoxy-5,7-dimethylocta-1,6-dien-4-yl]oxy-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(3S,4S,5R,6Z)-8-(2,2-difluorohept-6-enoxy)-3-methoxy-5,7-dimethylocta-1,6-dien-4-yl]oxy-dimethylsilane
• PubChem CID: 89395602
• Molecular Formula: C24H44F2O3Si
• Molecular Weight: 446.70 g/mol
• Exact Mass: 446.30
• IUPAC Name: tert-butyl-[(3S,4S,5R,6Z)-8-(2,2-difluorohept-6-enoxy)-3-methoxy-5,7-dimethylocta-1,6-dien-4-yl]oxy-dimethylsilane
• SMILES: C=CCCCC(F)(F)COC/C(C)=C\[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C=C)OC
• InChI: InChI=1S/C24H44F2O3Si/c1-11-13-14-15-24(25,26)18-28-17-19(3)16-20(4)22(21(12-2)27-8)29-30(9,10)23(5,6)7/h11-12,16,20-22H,1-2,13-15,17-18H2,3-10H3/b19-16-/t20-,21+,22+/m1/s1
• InChIKey: GLTJRRKQJPZWJY-GYLSOVLRSA-N
• XLogP: 7.17
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.70
LogP ≤ 5	7.17
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3S,4S,5R,6Z)-8-(2,2-difluorohept-6-enoxy)-3-methoxy-5,7-dimethylocta-1,6-dien-4-yl]oxy-dimethylsilane?

The IUPAC name of tert-butyl-[(3S,4S,5R,6Z)-8-(2,2-difluorohept-6-enoxy)-3-methoxy-5,7-dimethylocta-1,6-dien-4-yl]oxy-dimethylsilane (CID 89395602) is tert-butyl-[(3S,4S,5R,6Z)-8-(2,2-difluorohept-6-enoxy)-3-methoxy-5,7-dimethylocta-1,6-dien-4-yl]oxy-dimethylsilane.

What is the SMILES notation for tert-butyl-[(3S,4S,5R,6Z)-8-(2,2-difluorohept-6-enoxy)-3-methoxy-5,7-dimethylocta-1,6-dien-4-yl]oxy-dimethylsilane?

The canonical SMILES for tert-butyl-[(3S,4S,5R,6Z)-8-(2,2-difluorohept-6-enoxy)-3-methoxy-5,7-dimethylocta-1,6-dien-4-yl]oxy-dimethylsilane is C=CCCCC(F)(F)COC/C(C)=C\[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C=C)OC.

What is the InChIKey of tert-butyl-[(3S,4S,5R,6Z)-8-(2,2-difluorohept-6-enoxy)-3-methoxy-5,7-dimethylocta-1,6-dien-4-yl]oxy-dimethylsilane?

The InChIKey is GLTJRRKQJPZWJY-GYLSOVLRSA-N. The full InChI is InChI=1S/C24H44F2O3Si/c1-11-13-14-15-24(25,26)18-28-17-19(3)16-20(4)22(21(12-2)27-8)29-30(9,10)23(5,6)7/h11-12,16,20-22H,1-2,13-15,17-18H2,3-10H3/b19-16-/t20-,21+,22+/m1/s1.

What are the key properties of tert-butyl-[(3S,4S,5R,6Z)-8-(2,2-difluorohept-6-enoxy)-3-methoxy-5,7-dimethylocta-1,6-dien-4-yl]oxy-dimethylsilane?

tert-butyl-[(3S,4S,5R,6Z)-8-(2,2-difluorohept-6-enoxy)-3-methoxy-5,7-dimethylocta-1,6-dien-4-yl]oxy-dimethylsilane has a molecular weight of 446.70 g/mol, XLogP of 7.17, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(3S,4S,5R,6Z)-8-(2,2-difluorohept-6-enoxy)-3-methoxy-5,7-dimethylocta-1,6-dien-4-yl]oxy-dimethylsilane is sourced from PubChem (CID 89395602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).