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

C48H50F30O9Si — CID 54592098

IUPAC(4S,7E,9R,10S,13E,15S,16R)-9-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxy-4,10,16-trimethyl-15-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)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)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)C(F)(F)C(F)(F)F)cc2)/C=C/C(=O)O[C@H]1C)C(C)C
InChIInChI=1S/C48H50F30O9Si/c1-23(2)88(24(3)4,20-18-36(51,52)38(55,56)39(57,58)41(61,62)42(63,64)44(67,68)46(71,72)48(76,77)78)87-31-14-16-32(79)84-25(5)21-34(81)86-26(6)30(13-15-33(80)85-27(31)7)83-22-28-9-11-29(12-10-28)82-19-8-17-35(49,50)37(53,54)40(59,60)43(65,66)45(69,70)47(73,74)75/h9-16,23-27,30-31H,8,17-22H2,1-7H3/b15-13+,16-14+/t25-,26+,27-,30-,31+/m0/s1
InChIKeySOTFDAKRVNHHST-GNWLRZMXSA-N
MW1368.94 g/mol
LogP16.33
Rot. Bonds25

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

(4S,7E,9R,10S,13E,15S,16R)-9-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxy-4,10,16-trimethyl-15-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)phenyl]methoxy]-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione (PubChem CID 54592098) has the molecular formula C48H50F30O9Si and a molecular weight of 1368.94 g/mol. Its IUPAC name is (4S,7E,9R,10S,13E,15S,16R)-9-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxy-4,10,16-trimethyl-15-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)phenyl]methoxy]-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione.

Molecular Properties

Compound Name(4S,7E,9R,10S,13E,15S,16R)-9-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxy-4,10,16-trimethyl-15-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)phenyl]methoxy]-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione
PubChem CID54592098
Molecular FormulaC48H50F30O9Si
Molecular Weight1368.94 g/mol
Exact Mass1368.27
IUPAC Name(4S,7E,9R,10S,13E,15S,16R)-9-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxy-4,10,16-trimethyl-15-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)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)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)C(F)(F)C(F)(F)F)cc2)/C=C/C(=O)O[C@H]1C)C(C)C
InChIInChI=1S/C48H50F30O9Si/c1-23(2)88(24(3)4,20-18-36(51,52)38(55,56)39(57,58)41(61,62)42(63,64)44(67,68)46(71,72)48(76,77)78)87-31-14-16-32(79)84-25(5)21-34(81)86-26(6)30(13-15-33(80)85-27(31)7)83-22-28-9-11-29(12-10-28)82-19-8-17-35(49,50)37(53,54)40(59,60)43(65,66)45(69,70)47(73,74)75/h9-16,23-27,30-31H,8,17-22H2,1-7H3/b15-13+,16-14+/t25-,26+,27-,30-,31+/m0/s1
InChIKeySOTFDAKRVNHHST-GNWLRZMXSA-N
XLogP16.33
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001368.94
LogP ≤ 516.33
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,9R,10S,13E,15S,16R)-9-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxy-4,10,16-trimethyl-15-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)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,9R,10S,13E,15S,16R)-9-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxy-4,10,16-trimethyl-15-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)phenyl]methoxy]-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione?
The IUPAC name of (4S,7E,9R,10S,13E,15S,16R)-9-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxy-4,10,16-trimethyl-15-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)phenyl]methoxy]-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione (CID 54592098) is (4S,7E,9R,10S,13E,15S,16R)-9-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxy-4,10,16-trimethyl-15-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)phenyl]methoxy]-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione.
What is the SMILES notation for (4S,7E,9R,10S,13E,15S,16R)-9-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxy-4,10,16-trimethyl-15-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)phenyl]methoxy]-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione?
The canonical SMILES for (4S,7E,9R,10S,13E,15S,16R)-9-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxy-4,10,16-trimethyl-15-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)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)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)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,9R,10S,13E,15S,16R)-9-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxy-4,10,16-trimethyl-15-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)phenyl]methoxy]-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione?
The InChIKey is SOTFDAKRVNHHST-GNWLRZMXSA-N. The full InChI is InChI=1S/C48H50F30O9Si/c1-23(2)88(24(3)4,20-18-36(51,52)38(55,56)39(57,58)41(61,62)42(63,64)44(67,68)46(71,72)48(76,77)78)87-31-14-16-32(79)84-25(5)21-34(81)86-26(6)30(13-15-33(80)85-27(31)7)83-22-28-9-11-29(12-10-28)82-19-8-17-35(49,50)37(53,54)40(59,60)43(65,66)45(69,70)47(73,74)75/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,9R,10S,13E,15S,16R)-9-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxy-4,10,16-trimethyl-15-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)phenyl]methoxy]-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione?
(4S,7E,9R,10S,13E,15S,16R)-9-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxy-4,10,16-trimethyl-15-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)phenyl]methoxy]-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione has a molecular weight of 1368.94 g/mol, XLogP of 16.33, 25 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7E,9R,10S,13E,15S,16R)-9-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxy-4,10,16-trimethyl-15-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)phenyl]methoxy]-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione is sourced from PubChem (CID 54592098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).