(4S,7E,9R,10R,13E,15S,16R)-4,10,16-trimethyl-9-[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy-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

C42H50F18O9Si — CID 54592108

IUPAC(4S,7E,9R,10R,13E,15S,16R)-4,10,16-trimethyl-9-[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy-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)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/C42H50F18O9Si/c1-23(2)70(24(3)4,20-18-36(45,46)41(55,56)57)69-31-14-16-32(61)66-25(5)21-34(63)68-26(6)30(13-15-33(62)67-27(31)7)65-22-28-9-11-29(12-10-28)64-19-8-17-35(43,44)37(47,48)38(49,50)39(51,52)40(53,54)42(58,59)60/h9-16,23-27,30-31H,8,17-22H2,1-7H3/b15-13+,16-14+/t25-,26+,27+,30-,31+/m0/s1
InChIKeyOMRBNNLMFKIHTL-OFOBBGOQSA-N
MW1068.90 g/mol
LogP12.52
Rot. Bonds19

About (4S,7E,9R,10R,13E,15S,16R)-4,10,16-trimethyl-9-[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy-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,10R,13E,15S,16R)-4,10,16-trimethyl-9-[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy-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 54592108) has the molecular formula C42H50F18O9Si and a molecular weight of 1068.90 g/mol. Its IUPAC name is (4S,7E,9R,10R,13E,15S,16R)-4,10,16-trimethyl-9-[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy-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,10R,13E,15S,16R)-4,10,16-trimethyl-9-[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy-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 CID54592108
Molecular FormulaC42H50F18O9Si
Molecular Weight1068.90 g/mol
Exact Mass1068.29
IUPAC Name(4S,7E,9R,10R,13E,15S,16R)-4,10,16-trimethyl-9-[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy-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)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/C42H50F18O9Si/c1-23(2)70(24(3)4,20-18-36(45,46)41(55,56)57)69-31-14-16-32(61)66-25(5)21-34(63)68-26(6)30(13-15-33(62)67-27(31)7)65-22-28-9-11-29(12-10-28)64-19-8-17-35(43,44)37(47,48)38(49,50)39(51,52)40(53,54)42(58,59)60/h9-16,23-27,30-31H,8,17-22H2,1-7H3/b15-13+,16-14+/t25-,26+,27+,30-,31+/m0/s1
InChIKeyOMRBNNLMFKIHTL-OFOBBGOQSA-N
XLogP12.52
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001068.90
LogP ≤ 512.52
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,10R,13E,15S,16R)-4,10,16-trimethyl-9-[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy-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,10R,13E,15S,16R)-4,10,16-trimethyl-9-[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy-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,10R,13E,15S,16R)-4,10,16-trimethyl-9-[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy-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 54592108) is (4S,7E,9R,10R,13E,15S,16R)-4,10,16-trimethyl-9-[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy-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,10R,13E,15S,16R)-4,10,16-trimethyl-9-[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy-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,10R,13E,15S,16R)-4,10,16-trimethyl-9-[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy-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)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,10R,13E,15S,16R)-4,10,16-trimethyl-9-[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy-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 OMRBNNLMFKIHTL-OFOBBGOQSA-N. The full InChI is InChI=1S/C42H50F18O9Si/c1-23(2)70(24(3)4,20-18-36(45,46)41(55,56)57)69-31-14-16-32(61)66-25(5)21-34(63)68-26(6)30(13-15-33(62)67-27(31)7)65-22-28-9-11-29(12-10-28)64-19-8-17-35(43,44)37(47,48)38(49,50)39(51,52)40(53,54)42(58,59)60/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,10R,13E,15S,16R)-4,10,16-trimethyl-9-[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy-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,10R,13E,15S,16R)-4,10,16-trimethyl-9-[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy-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 1068.90 g/mol, XLogP of 12.52, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7E,9R,10R,13E,15S,16R)-4,10,16-trimethyl-9-[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy-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 54592108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).