[(1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-octyl-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] 4,5,6,7,8-pentaethyl-9-methylundecanoate;4,5,6,7,8-pentaethyl-9-methylundecanoyl chloride;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-octylcyclopentyl]hept-5-enoate

C156H299ClO16Si3 — CID 157088537

IUPAC[(1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-octyl-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] 4,5,6,7,8-pentaethyl-9-methylundecanoate;4,5,6,7,8-pentaethyl-9-methylundecanoyl chloride;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-octylcyclopentyl]hept-5-enoate
SMILESCCC(C)C(CC)C(CC)C(CC)C(CC)C(CC)CCC(=O)Cl.CCCCCCCC[C@@H]1C(C/C=C\CCCC(=O)OC(C)C)[C@@H](OC(=O)CCC(CC)C(CC)C(CC)C(CC)C(CC)C(C)CC)C[C@H]1O[Si](C)(C)C(C)(C)C.CCCCCCCC[C@@H]1[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](C)C[C@H]1O.CCCCCCCC[C@@H]1[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](C)C[C@H]1O[Si](C)(C)C(C)(C)C.CCCCCCCC[C@@H]1[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C51H98O5Si.C30H58O3Si.C29H56O4Si.C24H44O3.C22H43ClO/c1-16-23-24-25-26-29-33-46-45(32-30-27-28-31-34-49(52)54-38(8)9)47(37-48(46)56-57(14,15)51(11,12)13)55-50(53)36-35-40(18-3)42(20-5)44(22-7)43(21-6)41(19-4)39(10)17-2;1-10-11-12-13-14-18-21-27-26(20-17-15-16-19-22-29(31)32-24(2)3)25(4)23-28(27)33-34(8,9)30(5,6)7;1-9-10-11-12-13-17-20-25-24(19-16-14-15-18-21-28(31)32-23(2)3)26(30)22-27(25)33-34(7,8)29(4,5)6;1-5-6-7-8-9-13-16-22-21(20(4)18-23(22)25)15-12-10-11-14-17-24(26)27-19(2)3;1-8-16(7)18(10-3)20(12-5)21(13-6)19(11-4)17(9-2)14-15-22(23)24/h27,30,38-48H,16-26,28-29,31-37H2,1-15H3;15,17,24-28H,10-14,16,18-23H2,1-9H3;14,16,23-27,30H,9-13,15,17-22H2,1-8H3;10,12,19-23,25H,5-9,11,13-18H2,1-4H3;16-21H,8-15H2,1-7H3/b30-27-;17-15-;16-14-;12-10-;/t39?,40?,41?,42?,43?,44?,45?,46-,47+,48-;25-,26-,27+,28+;24-,25-,26+,27-;20-,21-,22+,23+;/m1010./s1
InChIKeyAEJOFEZASXTADM-LXNADLNKSA-N
MW2550.80 g/mol
LogP47.51
Rot. Bonds91

About [(1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-octyl-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] 4,5,6,7,8-pentaethyl-9-methylundecanoate;4,5,6,7,8-pentaethyl-9-methylundecanoyl chloride;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-octylcyclopentyl]hept-5-enoate

[(1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-octyl-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] 4,5,6,7,8-pentaethyl-9-methylundecanoate;4,5,6,7,8-pentaethyl-9-methylundecanoyl chloride;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-octylcyclopentyl]hept-5-enoate (PubChem CID 157088537) has the molecular formula C156H299ClO16Si3 and a molecular weight of 2550.80 g/mol. Its IUPAC name is [(1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-octyl-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] 4,5,6,7,8-pentaethyl-9-methylundecanoate;4,5,6,7,8-pentaethyl-9-methylundecanoyl chloride;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-octylcyclopentyl]hept-5-enoate.

Molecular Properties

Compound Name[(1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-octyl-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] 4,5,6,7,8-pentaethyl-9-methylundecanoate;4,5,6,7,8-pentaethyl-9-methylundecanoyl chloride;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-octylcyclopentyl]hept-5-enoate
PubChem CID157088537
Molecular FormulaC156H299ClO16Si3
Molecular Weight2550.80 g/mol
Exact Mass2548.16
IUPAC Name[(1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-octyl-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] 4,5,6,7,8-pentaethyl-9-methylundecanoate;4,5,6,7,8-pentaethyl-9-methylundecanoyl chloride;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-octylcyclopentyl]hept-5-enoate
SMILESCCC(C)C(CC)C(CC)C(CC)C(CC)C(CC)CCC(=O)Cl.CCCCCCCC[C@@H]1C(C/C=C\CCCC(=O)OC(C)C)[C@@H](OC(=O)CCC(CC)C(CC)C(CC)C(CC)C(CC)C(C)CC)C[C@H]1O[Si](C)(C)C(C)(C)C.CCCCCCCC[C@@H]1[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](C)C[C@H]1O.CCCCCCCC[C@@H]1[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](C)C[C@H]1O[Si](C)(C)C(C)(C)C.CCCCCCCC[C@@H]1[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C51H98O5Si.C30H58O3Si.C29H56O4Si.C24H44O3.C22H43ClO/c1-16-23-24-25-26-29-33-46-45(32-30-27-28-31-34-49(52)54-38(8)9)47(37-48(46)56-57(14,15)51(11,12)13)55-50(53)36-35-40(18-3)42(20-5)44(22-7)43(21-6)41(19-4)39(10)17-2;1-10-11-12-13-14-18-21-27-26(20-17-15-16-19-22-29(31)32-24(2)3)25(4)23-28(27)33-34(8,9)30(5,6)7;1-9-10-11-12-13-17-20-25-24(19-16-14-15-18-21-28(31)32-23(2)3)26(30)22-27(25)33-34(7,8)29(4,5)6;1-5-6-7-8-9-13-16-22-21(20(4)18-23(22)25)15-12-10-11-14-17-24(26)27-19(2)3;1-8-16(7)18(10-3)20(12-5)21(13-6)19(11-4)17(9-2)14-15-22(23)24/h27,30,38-48H,16-26,28-29,31-37H2,1-15H3;15,17,24-28H,10-14,16,18-23H2,1-9H3;14,16,23-27,30H,9-13,15,17-22H2,1-8H3;10,12,19-23,25H,5-9,11,13-18H2,1-4H3;16-21H,8-15H2,1-7H3/b30-27-;17-15-;16-14-;12-10-;/t39?,40?,41?,42?,43?,44?,45?,46-,47+,48-;25-,26-,27+,28+;24-,25-,26+,27-;20-,21-,22+,23+;/m1010./s1
InChIKeyAEJOFEZASXTADM-LXNADLNKSA-N
XLogP47.51
TPSA216.72 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds91
Heavy Atoms176
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002550.80
LogP ≤ 547.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', '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'}

Analyze [(1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-octyl-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] 4,5,6,7,8-pentaethyl-9-methylundecanoate;4,5,6,7,8-pentaethyl-9-methylundecanoyl chloride;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-octylcyclopentyl]hept-5-enoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-octyl-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] 4,5,6,7,8-pentaethyl-9-methylundecanoate;4,5,6,7,8-pentaethyl-9-methylundecanoyl chloride;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-octylcyclopentyl]hept-5-enoate?
The IUPAC name of [(1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-octyl-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] 4,5,6,7,8-pentaethyl-9-methylundecanoate;4,5,6,7,8-pentaethyl-9-methylundecanoyl chloride;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-octylcyclopentyl]hept-5-enoate (CID 157088537) is [(1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-octyl-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] 4,5,6,7,8-pentaethyl-9-methylundecanoate;4,5,6,7,8-pentaethyl-9-methylundecanoyl chloride;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-octylcyclopentyl]hept-5-enoate.
What is the SMILES notation for [(1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-octyl-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] 4,5,6,7,8-pentaethyl-9-methylundecanoate;4,5,6,7,8-pentaethyl-9-methylundecanoyl chloride;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-octylcyclopentyl]hept-5-enoate?
The canonical SMILES for [(1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-octyl-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] 4,5,6,7,8-pentaethyl-9-methylundecanoate;4,5,6,7,8-pentaethyl-9-methylundecanoyl chloride;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-octylcyclopentyl]hept-5-enoate is CCC(C)C(CC)C(CC)C(CC)C(CC)C(CC)CCC(=O)Cl.CCCCCCCC[C@@H]1C(C/C=C\CCCC(=O)OC(C)C)[C@@H](OC(=O)CCC(CC)C(CC)C(CC)C(CC)C(CC)C(C)CC)C[C@H]1O[Si](C)(C)C(C)(C)C.CCCCCCCC[C@@H]1[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](C)C[C@H]1O.CCCCCCCC[C@@H]1[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](C)C[C@H]1O[Si](C)(C)C(C)(C)C.CCCCCCCC[C@@H]1[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](O)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-octyl-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] 4,5,6,7,8-pentaethyl-9-methylundecanoate;4,5,6,7,8-pentaethyl-9-methylundecanoyl chloride;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-octylcyclopentyl]hept-5-enoate?
The InChIKey is AEJOFEZASXTADM-LXNADLNKSA-N. The full InChI is InChI=1S/C51H98O5Si.C30H58O3Si.C29H56O4Si.C24H44O3.C22H43ClO/c1-16-23-24-25-26-29-33-46-45(32-30-27-28-31-34-49(52)54-38(8)9)47(37-48(46)56-57(14,15)51(11,12)13)55-50(53)36-35-40(18-3)42(20-5)44(22-7)43(21-6)41(19-4)39(10)17-2;1-10-11-12-13-14-18-21-27-26(20-17-15-16-19-22-29(31)32-24(2)3)25(4)23-28(27)33-34(8,9)30(5,6)7;1-9-10-11-12-13-17-20-25-24(19-16-14-15-18-21-28(31)32-23(2)3)26(30)22-27(25)33-34(7,8)29(4,5)6;1-5-6-7-8-9-13-16-22-21(20(4)18-23(22)25)15-12-10-11-14-17-24(26)27-19(2)3;1-8-16(7)18(10-3)20(12-5)21(13-6)19(11-4)17(9-2)14-15-22(23)24/h27,30,38-48H,16-26,28-29,31-37H2,1-15H3;15,17,24-28H,10-14,16,18-23H2,1-9H3;14,16,23-27,30H,9-13,15,17-22H2,1-8H3;10,12,19-23,25H,5-9,11,13-18H2,1-4H3;16-21H,8-15H2,1-7H3/b30-27-;17-15-;16-14-;12-10-;/t39?,40?,41?,42?,43?,44?,45?,46-,47+,48-;25-,26-,27+,28+;24-,25-,26+,27-;20-,21-,22+,23+;/m1010./s1.
What are the key properties of [(1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-octyl-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] 4,5,6,7,8-pentaethyl-9-methylundecanoate;4,5,6,7,8-pentaethyl-9-methylundecanoyl chloride;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-octylcyclopentyl]hept-5-enoate?
[(1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-octyl-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] 4,5,6,7,8-pentaethyl-9-methylundecanoate;4,5,6,7,8-pentaethyl-9-methylundecanoyl chloride;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-octylcyclopentyl]hept-5-enoate has a molecular weight of 2550.80 g/mol, XLogP of 47.51, 91 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-octyl-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] 4,5,6,7,8-pentaethyl-9-methylundecanoate;4,5,6,7,8-pentaethyl-9-methylundecanoyl chloride;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-octylcyclopentyl]hept-5-enoate is sourced from PubChem (CID 157088537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).