[2-[[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2,2-dimethylpropanoyloxy)-4-(4-oxopentanoyloxy)-5-phenylmethoxyoxan-2-yl]oxymethyl]-5-(2,2-dimethylpropanoyloxy)-6-[(Z)-4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)but-2-enoxy]-3-phenylmethoxyoxan-4-yl] 4-oxopentanoate

C77H91F17O18Si — CID 134997114

About [2-[[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2,2-dimethylpropanoyloxy)-4-(4-oxopentanoyloxy)-5-phenylmethoxyoxan-2-yl]oxymethyl]-5-(2,2-dimethylpropanoyloxy)-6-[(Z)-4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)but-2-enoxy]-3-phenylmethoxyoxan-4-yl] 4-oxopentanoate

[2-[[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2,2-dimethylpropanoyloxy)-4-(4-oxopentanoyloxy)-5-phenylmethoxyoxan-2-yl]oxymethyl]-5-(2,2-dimethylpropanoyloxy)-6-[(Z)-4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)but-2-enoxy]-3-phenylmethoxyoxan-4-yl] 4-oxopentanoate (PubChem CID 134997114) has the molecular formula C77H91F17O18Si and a molecular weight of 1655.61 g/mol. Its IUPAC name is [2-[[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2,2-dimethylpropanoyloxy)-4-(4-oxopentanoyloxy)-5-phenylmethoxyoxan-2-yl]oxymethyl]-5-(2,2-dimethylpropanoyloxy)-6-[(Z)-4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)but-2-enoxy]-3-phenylmethoxyoxan-4-yl] 4-oxopentanoate.

Molecular Properties

• Compound Name: [2-[[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2,2-dimethylpropanoyloxy)-4-(4-oxopentanoyloxy)-5-phenylmethoxyoxan-2-yl]oxymethyl]-5-(2,2-dimethylpropanoyloxy)-6-[(Z)-4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)but-2-enoxy]-3-phenylmethoxyoxan-4-yl] 4-oxopentanoate
• PubChem CID: 134997114
• Molecular Formula: C77H91F17O18Si
• Molecular Weight: 1655.61 g/mol
• Exact Mass: 1654.57
• IUPAC Name: [2-[[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2,2-dimethylpropanoyloxy)-4-(4-oxopentanoyloxy)-5-phenylmethoxyoxan-2-yl]oxymethyl]-5-(2,2-dimethylpropanoyloxy)-6-[(Z)-4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)but-2-enoxy]-3-phenylmethoxyoxan-4-yl] 4-oxopentanoate
• SMILES: CC(=O)CCC(=O)OC1C(OCc2ccccc2)C(COC2OC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(OCc3ccccc3)C(OC(=O)CCC(C)=O)C2OC(=O)C(C)(C)C)OC(OC/C=C\COCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1OC(=O)C(C)(C)C
• InChI: InChI=1S/C77H91F17O18Si/c1-47(95)35-37-55(97)109-59-57(103-43-49-27-16-12-17-28-49)53(107-63(61(59)111-65(99)67(3,4)5)102-42-25-24-40-101-41-26-39-70(78,79)71(80,81)72(82,83)73(84,85)74(86,87)75(88,89)76(90,91)77(92,93)94)45-105-64-62(112-66(100)68(6,7)8)60(110-56(98)38-36-48(2)96)58(104-44-50-29-18-13-19-30-50)54(108-64)46-106-113(69(9,10)11,51-31-20-14-21-32-51)52-33-22-15-23-34-52/h12-25,27-34,53-54,57-64H,26,35-46H2,1-11H3/b25-24-
• InChIKey: RKSQMGSOXAYPQH-IZHYLOQSSA-N
• XLogP: 15.06
• TPSA: 213.18 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 39
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1655.61
LogP ≤ 5	15.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2,2-dimethylpropanoyloxy)-4-(4-oxopentanoyloxy)-5-phenylmethoxyoxan-2-yl]oxymethyl]-5-(2,2-dimethylpropanoyloxy)-6-[(Z)-4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)but-2-enoxy]-3-phenylmethoxyoxan-4-yl] 4-oxopentanoate?

The IUPAC name of [2-[[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2,2-dimethylpropanoyloxy)-4-(4-oxopentanoyloxy)-5-phenylmethoxyoxan-2-yl]oxymethyl]-5-(2,2-dimethylpropanoyloxy)-6-[(Z)-4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)but-2-enoxy]-3-phenylmethoxyoxan-4-yl] 4-oxopentanoate (CID 134997114) is [2-[[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2,2-dimethylpropanoyloxy)-4-(4-oxopentanoyloxy)-5-phenylmethoxyoxan-2-yl]oxymethyl]-5-(2,2-dimethylpropanoyloxy)-6-[(Z)-4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)but-2-enoxy]-3-phenylmethoxyoxan-4-yl] 4-oxopentanoate.

What is the SMILES notation for [2-[[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2,2-dimethylpropanoyloxy)-4-(4-oxopentanoyloxy)-5-phenylmethoxyoxan-2-yl]oxymethyl]-5-(2,2-dimethylpropanoyloxy)-6-[(Z)-4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)but-2-enoxy]-3-phenylmethoxyoxan-4-yl] 4-oxopentanoate?

The canonical SMILES for [2-[[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2,2-dimethylpropanoyloxy)-4-(4-oxopentanoyloxy)-5-phenylmethoxyoxan-2-yl]oxymethyl]-5-(2,2-dimethylpropanoyloxy)-6-[(Z)-4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)but-2-enoxy]-3-phenylmethoxyoxan-4-yl] 4-oxopentanoate is CC(=O)CCC(=O)OC1C(OCc2ccccc2)C(COC2OC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(OCc3ccccc3)C(OC(=O)CCC(C)=O)C2OC(=O)C(C)(C)C)OC(OC/C=C\COCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1OC(=O)C(C)(C)C.

What is the InChIKey of [2-[[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2,2-dimethylpropanoyloxy)-4-(4-oxopentanoyloxy)-5-phenylmethoxyoxan-2-yl]oxymethyl]-5-(2,2-dimethylpropanoyloxy)-6-[(Z)-4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)but-2-enoxy]-3-phenylmethoxyoxan-4-yl] 4-oxopentanoate?

The InChIKey is RKSQMGSOXAYPQH-IZHYLOQSSA-N. The full InChI is InChI=1S/C77H91F17O18Si/c1-47(95)35-37-55(97)109-59-57(103-43-49-27-16-12-17-28-49)53(107-63(61(59)111-65(99)67(3,4)5)102-42-25-24-40-101-41-26-39-70(78,79)71(80,81)72(82,83)73(84,85)74(86,87)75(88,89)76(90,91)77(92,93)94)45-105-64-62(112-66(100)68(6,7)8)60(110-56(98)38-36-48(2)96)58(104-44-50-29-18-13-19-30-50)54(108-64)46-106-113(69(9,10)11,51-31-20-14-21-32-51)52-33-22-15-23-34-52/h12-25,27-34,53-54,57-64H,26,35-46H2,1-11H3/b25-24-.

What are the key properties of [2-[[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2,2-dimethylpropanoyloxy)-4-(4-oxopentanoyloxy)-5-phenylmethoxyoxan-2-yl]oxymethyl]-5-(2,2-dimethylpropanoyloxy)-6-[(Z)-4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)but-2-enoxy]-3-phenylmethoxyoxan-4-yl] 4-oxopentanoate?

[2-[[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2,2-dimethylpropanoyloxy)-4-(4-oxopentanoyloxy)-5-phenylmethoxyoxan-2-yl]oxymethyl]-5-(2,2-dimethylpropanoyloxy)-6-[(Z)-4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)but-2-enoxy]-3-phenylmethoxyoxan-4-yl] 4-oxopentanoate has a molecular weight of 1655.61 g/mol, XLogP of 15.06, 39 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2,2-dimethylpropanoyloxy)-4-(4-oxopentanoyloxy)-5-phenylmethoxyoxan-2-yl]oxymethyl]-5-(2,2-dimethylpropanoyloxy)-6-[(Z)-4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)but-2-enoxy]-3-phenylmethoxyoxan-4-yl] 4-oxopentanoate is sourced from PubChem (CID 134997114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).