(4S,7E,9S,10R,13E,15S,16S)-9-[di(propan-2-yl)-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]oxy-4,10,16-trimethyl-15-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione

C44H50F22O9Si — CID 54592111

IUPAC(4S,7E,9S,10R,13E,15S,16S)-9-[di(propan-2-yl)-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]oxy-4,10,16-trimethyl-15-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione
SMILESCC(C)[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(O[C@H]1/C=C/C(=O)O[C@@H](C)CC(=O)O[C@@H](C)[C@@H](OCc2ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)/C=C/C(=O)O[C@@H]1C)C(C)C
InChIInChI=1S/C44H50F22O9Si/c1-23(2)76(24(3)4,20-18-36(47,48)37(49,50)39(53,54)40(55,56)42(59,60)44(64,65)66)75-31-14-16-32(67)72-25(5)21-34(69)74-26(6)30(13-15-33(68)73-27(31)7)71-22-28-9-11-29(12-10-28)70-19-8-17-35(45,46)38(51,52)41(57,58)43(61,62)63/h9-16,23-27,30-31H,8,17-22H2,1-7H3/b15-13+,16-14+/t25-,26-,27+,30-,31-/m0/s1
InChIKeyYYXQAMLBTSOTDQ-HRVYVLRWSA-N
MW1168.92 g/mol
LogP13.79
Rot. Bonds21

About (4S,7E,9S,10R,13E,15S,16S)-9-[di(propan-2-yl)-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]oxy-4,10,16-trimethyl-15-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione

(4S,7E,9S,10R,13E,15S,16S)-9-[di(propan-2-yl)-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]oxy-4,10,16-trimethyl-15-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione (PubChem CID 54592111) has the molecular formula C44H50F22O9Si and a molecular weight of 1168.92 g/mol. Its IUPAC name is (4S,7E,9S,10R,13E,15S,16S)-9-[di(propan-2-yl)-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]oxy-4,10,16-trimethyl-15-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione.

Molecular Properties

Compound Name(4S,7E,9S,10R,13E,15S,16S)-9-[di(propan-2-yl)-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]oxy-4,10,16-trimethyl-15-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione
PubChem CID54592111
Molecular FormulaC44H50F22O9Si
Molecular Weight1168.92 g/mol
Exact Mass1168.29
IUPAC Name(4S,7E,9S,10R,13E,15S,16S)-9-[di(propan-2-yl)-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]oxy-4,10,16-trimethyl-15-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione
SMILESCC(C)[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(O[C@H]1/C=C/C(=O)O[C@@H](C)CC(=O)O[C@@H](C)[C@@H](OCc2ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)/C=C/C(=O)O[C@@H]1C)C(C)C
InChIInChI=1S/C44H50F22O9Si/c1-23(2)76(24(3)4,20-18-36(47,48)37(49,50)39(53,54)40(55,56)42(59,60)44(64,65)66)75-31-14-16-32(67)72-25(5)21-34(69)74-26(6)30(13-15-33(68)73-27(31)7)71-22-28-9-11-29(12-10-28)70-19-8-17-35(45,46)38(51,52)41(57,58)43(61,62)63/h9-16,23-27,30-31H,8,17-22H2,1-7H3/b15-13+,16-14+/t25-,26-,27+,30-,31-/m0/s1
InChIKeyYYXQAMLBTSOTDQ-HRVYVLRWSA-N
XLogP13.79
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001168.92
LogP ≤ 513.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (4S,7E,9S,10R,13E,15S,16S)-9-[di(propan-2-yl)-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]oxy-4,10,16-trimethyl-15-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7E,9S,10R,13E,15S,16S)-9-[di(propan-2-yl)-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]oxy-4,10,16-trimethyl-15-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione?
The IUPAC name of (4S,7E,9S,10R,13E,15S,16S)-9-[di(propan-2-yl)-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]oxy-4,10,16-trimethyl-15-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione (CID 54592111) is (4S,7E,9S,10R,13E,15S,16S)-9-[di(propan-2-yl)-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]oxy-4,10,16-trimethyl-15-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione.
What is the SMILES notation for (4S,7E,9S,10R,13E,15S,16S)-9-[di(propan-2-yl)-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]oxy-4,10,16-trimethyl-15-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione?
The canonical SMILES for (4S,7E,9S,10R,13E,15S,16S)-9-[di(propan-2-yl)-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]oxy-4,10,16-trimethyl-15-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione is CC(C)[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(O[C@H]1/C=C/C(=O)O[C@@H](C)CC(=O)O[C@@H](C)[C@@H](OCc2ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)/C=C/C(=O)O[C@@H]1C)C(C)C.
What is the InChIKey of (4S,7E,9S,10R,13E,15S,16S)-9-[di(propan-2-yl)-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]oxy-4,10,16-trimethyl-15-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione?
The InChIKey is YYXQAMLBTSOTDQ-HRVYVLRWSA-N. The full InChI is InChI=1S/C44H50F22O9Si/c1-23(2)76(24(3)4,20-18-36(47,48)37(49,50)39(53,54)40(55,56)42(59,60)44(64,65)66)75-31-14-16-32(67)72-25(5)21-34(69)74-26(6)30(13-15-33(68)73-27(31)7)71-22-28-9-11-29(12-10-28)70-19-8-17-35(45,46)38(51,52)41(57,58)43(61,62)63/h9-16,23-27,30-31H,8,17-22H2,1-7H3/b15-13+,16-14+/t25-,26-,27+,30-,31-/m0/s1.
What are the key properties of (4S,7E,9S,10R,13E,15S,16S)-9-[di(propan-2-yl)-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]oxy-4,10,16-trimethyl-15-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione?
(4S,7E,9S,10R,13E,15S,16S)-9-[di(propan-2-yl)-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]oxy-4,10,16-trimethyl-15-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione has a molecular weight of 1168.92 g/mol, XLogP of 13.79, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7E,9S,10R,13E,15S,16S)-9-[di(propan-2-yl)-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]oxy-4,10,16-trimethyl-15-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione is sourced from PubChem (CID 54592111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).