tert-butyl-[[(5R,6S,7S,8E)-13,13-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-dimethylsilane

C22H40F2O3Si — CID 154402222

About tert-butyl-[[(5R,6S,7S,8E)-13,13-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-dimethylsilane

tert-butyl-[[(5R,6S,7S,8E)-13,13-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-dimethylsilane (PubChem CID 154402222) has the molecular formula C22H40F2O3Si and a molecular weight of 418.64 g/mol. Its IUPAC name is tert-butyl-[[(5R,6S,7S,8E)-13,13-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[[(5R,6S,7S,8E)-13,13-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-dimethylsilane
• PubChem CID: 154402222
• Molecular Formula: C22H40F2O3Si
• Molecular Weight: 418.64 g/mol
• Exact Mass: 418.27
• IUPAC Name: tert-butyl-[[(5R,6S,7S,8E)-13,13-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-dimethylsilane
• SMILES: CO[C@H]1/C=C/CCCC(F)(F)COCC(C)=C[C@@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C22H40F2O3Si/c1-17-14-18(2)20(27-28(7,8)21(3,4)5)19(25-6)12-10-9-11-13-22(23,24)16-26-15-17/h10,12,14,18-20H,9,11,13,15-16H2,1-8H3/b12-10+,17-14?/t18-,19+,20+/m1/s1
• InChIKey: WWVFENPHCSKTRJ-HMXIXKMTSA-N
• XLogP: 6.37
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.64
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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-[[(5R,6S,7S,8E)-13,13-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-dimethylsilane?

The IUPAC name of tert-butyl-[[(5R,6S,7S,8E)-13,13-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-dimethylsilane (CID 154402222) is tert-butyl-[[(5R,6S,7S,8E)-13,13-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[[(5R,6S,7S,8E)-13,13-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[[(5R,6S,7S,8E)-13,13-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-dimethylsilane is CO[C@H]1/C=C/CCCC(F)(F)COCC(C)=C[C@@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl-[[(5R,6S,7S,8E)-13,13-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-dimethylsilane?

The InChIKey is WWVFENPHCSKTRJ-HMXIXKMTSA-N. The full InChI is InChI=1S/C22H40F2O3Si/c1-17-14-18(2)20(27-28(7,8)21(3,4)5)19(25-6)12-10-9-11-13-22(23,24)16-26-15-17/h10,12,14,18-20H,9,11,13,15-16H2,1-8H3/b12-10+,17-14?/t18-,19+,20+/m1/s1.

What are the key properties of tert-butyl-[[(5R,6S,7S,8E)-13,13-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-dimethylsilane?

tert-butyl-[[(5R,6S,7S,8E)-13,13-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-dimethylsilane has a molecular weight of 418.64 g/mol, XLogP of 6.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[(5R,6S,7S,8E)-13,13-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-dimethylsilane is sourced from PubChem (CID 154402222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).