[(Z,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-en-3-yl] (2E,4E,7S,8E,10S,11R,12E)-7-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-ethyl-13-iodo-8,12-dimethyl-11-triethylsilyloxytrideca-2,4,8,12-tetraenoate

C55H106BIO8Si4 — CID 102503138

IUPAC[(Z,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-en-3-yl] (2E,4E,7S,8E,10S,11R,12E)-7-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-ethyl-13-iodo-8,12-dimethyl-11-triethylsilyloxytrideca-2,4,8,12-tetraenoate
SMILESCC[C@@H](/C=C(\C)[C@H](C/C=C/C=C(\CO[Si](C)(C)C(C)(C)C)C(=O)O[C@@H](C/C=C(\C)B1OC(C)(C)C(C)(C)O1)C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](CC)(CC)CC)/C(C)=C/I
InChIInChI=1S/C55H106BIO8Si4/c1-28-45(49(42(6)39-57)63-69(29-2,30-3)31-4)38-41(5)47(62-68(26,27)53(15,16)17)35-33-32-34-46(40-59-66(22,23)51(9,10)11)50(58)60-48(44(8)61-67(24,25)52(12,13)14)37-36-43(7)56-64-54(18,19)55(20,21)65-56/h32-34,36,38-39,44-45,47-49H,28-31,35,37,40H2,1-27H3/b33-32+,41-38+,42-39+,43-36+,46-34+/t44?,45-,47-,48-,49-/m0/s1
InChIKeyMHAJHSLUXHNJSN-LOZAYBSYSA-N
MW1145.50 g/mol
LogP17.26
Rot. Bonds26

About [(Z,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-en-3-yl] (2E,4E,7S,8E,10S,11R,12E)-7-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-ethyl-13-iodo-8,12-dimethyl-11-triethylsilyloxytrideca-2,4,8,12-tetraenoate

[(Z,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-en-3-yl] (2E,4E,7S,8E,10S,11R,12E)-7-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-ethyl-13-iodo-8,12-dimethyl-11-triethylsilyloxytrideca-2,4,8,12-tetraenoate (PubChem CID 102503138) has the molecular formula C55H106BIO8Si4 and a molecular weight of 1145.50 g/mol. Its IUPAC name is [(Z,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-en-3-yl] (2E,4E,7S,8E,10S,11R,12E)-7-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-ethyl-13-iodo-8,12-dimethyl-11-triethylsilyloxytrideca-2,4,8,12-tetraenoate.

Molecular Properties

Compound Name[(Z,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-en-3-yl] (2E,4E,7S,8E,10S,11R,12E)-7-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-ethyl-13-iodo-8,12-dimethyl-11-triethylsilyloxytrideca-2,4,8,12-tetraenoate
PubChem CID102503138
Molecular FormulaC55H106BIO8Si4
Molecular Weight1145.50 g/mol
Exact Mass1144.61
IUPAC Name[(Z,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-en-3-yl] (2E,4E,7S,8E,10S,11R,12E)-7-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-ethyl-13-iodo-8,12-dimethyl-11-triethylsilyloxytrideca-2,4,8,12-tetraenoate
SMILESCC[C@@H](/C=C(\C)[C@H](C/C=C/C=C(\CO[Si](C)(C)C(C)(C)C)C(=O)O[C@@H](C/C=C(\C)B1OC(C)(C)C(C)(C)O1)C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](CC)(CC)CC)/C(C)=C/I
InChIInChI=1S/C55H106BIO8Si4/c1-28-45(49(42(6)39-57)63-69(29-2,30-3)31-4)38-41(5)47(62-68(26,27)53(15,16)17)35-33-32-34-46(40-59-66(22,23)51(9,10)11)50(58)60-48(44(8)61-67(24,25)52(12,13)14)37-36-43(7)56-64-54(18,19)55(20,21)65-56/h32-34,36,38-39,44-45,47-49H,28-31,35,37,40H2,1-27H3/b33-32+,41-38+,42-39+,43-36+,46-34+/t44?,45-,47-,48-,49-/m0/s1
InChIKeyMHAJHSLUXHNJSN-LOZAYBSYSA-N
XLogP17.26
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001145.50
LogP ≤ 517.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(Z,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-en-3-yl] (2E,4E,7S,8E,10S,11R,12E)-7-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-ethyl-13-iodo-8,12-dimethyl-11-triethylsilyloxytrideca-2,4,8,12-tetraenoate with MolForge

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Related Compounds

[(Z,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-en-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate
CID 122228006
(3E,5E,8S,9E,11S,12R,13E,15E,18S)-8-[tert-butyl(dimethyl)silyl]oxy-18-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-ethyl-9,13,15-trimethyl-12-triethylsilyloxy-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one
CID 138977538
methyl (2E,4E,7S,8E,10S,11R,12E)-7-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-ethyl-13-iodo-8,12-dimethyl-11-triethylsilyloxytrideca-2,4,8,12-tetraenoate
CID 138977844
[(2R,3S,5E,7E,9R,10S,11E,13S)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethyl-9-triethylsilyloxyhexadeca-5,7,11,15-tetraen-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate
CID 102503134
2-trimethylsilylethyl (2Z,3E,5E,7E,9E,11E)-2-[(2S,4S)-2,4-dimethylhexylidene]-4-methyl-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dodeca-3,5,7,9,11-pentaenoate
CID 177390061
(3Z,5E,8S,9Z,12R,13E,15E,18S)-8-[tert-butyl(dimethyl)silyl]oxy-18-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-ethyl-9,13,15-trimethyl-12-triethylsilyloxy-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one
CID 177432845
ethyl (2E,4E,7R,8R,9R,10Z,12E)-4,8-dimethyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,9-bis(triethylsilyloxy)trideca-2,4,10,12-tetraenoate
CID 177498678
[(Z,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-en-3-yl] (2Z,4E,7S,8E,10S,11R,12E)-7-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-ethyl-13-iodo-8,12-dimethyl-11-triethylsilyloxytrideca-2,4,8,12-tetraenoate
CID 177634671

Frequently Asked Questions

What is the IUPAC name of [(Z,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-en-3-yl] (2E,4E,7S,8E,10S,11R,12E)-7-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-ethyl-13-iodo-8,12-dimethyl-11-triethylsilyloxytrideca-2,4,8,12-tetraenoate?
The IUPAC name of [(Z,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-en-3-yl] (2E,4E,7S,8E,10S,11R,12E)-7-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-ethyl-13-iodo-8,12-dimethyl-11-triethylsilyloxytrideca-2,4,8,12-tetraenoate (CID 102503138) is [(Z,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-en-3-yl] (2E,4E,7S,8E,10S,11R,12E)-7-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-ethyl-13-iodo-8,12-dimethyl-11-triethylsilyloxytrideca-2,4,8,12-tetraenoate.
What is the SMILES notation for [(Z,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-en-3-yl] (2E,4E,7S,8E,10S,11R,12E)-7-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-ethyl-13-iodo-8,12-dimethyl-11-triethylsilyloxytrideca-2,4,8,12-tetraenoate?
The canonical SMILES for [(Z,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-en-3-yl] (2E,4E,7S,8E,10S,11R,12E)-7-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-ethyl-13-iodo-8,12-dimethyl-11-triethylsilyloxytrideca-2,4,8,12-tetraenoate is CC[C@@H](/C=C(\C)[C@H](C/C=C/C=C(\CO[Si](C)(C)C(C)(C)C)C(=O)O[C@@H](C/C=C(\C)B1OC(C)(C)C(C)(C)O1)C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](CC)(CC)CC)/C(C)=C/I.
What is the InChIKey of [(Z,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-en-3-yl] (2E,4E,7S,8E,10S,11R,12E)-7-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-ethyl-13-iodo-8,12-dimethyl-11-triethylsilyloxytrideca-2,4,8,12-tetraenoate?
The InChIKey is MHAJHSLUXHNJSN-LOZAYBSYSA-N. The full InChI is InChI=1S/C55H106BIO8Si4/c1-28-45(49(42(6)39-57)63-69(29-2,30-3)31-4)38-41(5)47(62-68(26,27)53(15,16)17)35-33-32-34-46(40-59-66(22,23)51(9,10)11)50(58)60-48(44(8)61-67(24,25)52(12,13)14)37-36-43(7)56-64-54(18,19)55(20,21)65-56/h32-34,36,38-39,44-45,47-49H,28-31,35,37,40H2,1-27H3/b33-32+,41-38+,42-39+,43-36+,46-34+/t44?,45-,47-,48-,49-/m0/s1.
What are the key properties of [(Z,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-en-3-yl] (2E,4E,7S,8E,10S,11R,12E)-7-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-ethyl-13-iodo-8,12-dimethyl-11-triethylsilyloxytrideca-2,4,8,12-tetraenoate?
[(Z,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-en-3-yl] (2E,4E,7S,8E,10S,11R,12E)-7-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-ethyl-13-iodo-8,12-dimethyl-11-triethylsilyloxytrideca-2,4,8,12-tetraenoate has a molecular weight of 1145.50 g/mol, XLogP of 17.26, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-en-3-yl] (2E,4E,7S,8E,10S,11R,12E)-7-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-ethyl-13-iodo-8,12-dimethyl-11-triethylsilyloxytrideca-2,4,8,12-tetraenoate is sourced from PubChem (CID 102503138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).