[(2R,4R,5S,6S,7R,9R,11R,12S,14S,15S,18E,20E,22R,23R,24Z)-2-[tert-butyl(dimethyl)silyl]oxy-1,14-dimethoxy-5,7,9,19,23-pentamethyl-8,10-dioxo-25-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6,11,15,22-pentakis(triethylsilyloxy)hexacosa-18,20,24-trien-12-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate

C82H160BIO14Si6 — CID 135074535

IUPAC[(2R,4R,5S,6S,7R,9R,11R,12S,14S,15S,18E,20E,22R,23R,24Z)-2-[tert-butyl(dimethyl)silyl]oxy-1,14-dimethoxy-5,7,9,19,23-pentamethyl-8,10-dioxo-25-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6,11,15,22-pentakis(triethylsilyloxy)hexacosa-18,20,24-trien-12-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate
SMILESCC[Si](CC)(CC)O[C@@H]([C@@H](C)[C@@H](C[C@H](COC)O[Si](C)(C)C(C)(C)C)O[Si](CC)(CC)CC)[C@@H](C)C(=O)[C@@H](C)C(=O)[C@H](O[Si](CC)(CC)CC)[C@H](C[C@H](OC)[C@H](CC/C=C(C)/C=C/[C@@H](O[Si](CC)(CC)CC)[C@H](C)/C=C(\C)B1OC(C)(C)C(C)(C)O1)O[Si](CC)(CC)CC)OC(=O)/C(C)=C/C(C)=C/I
InChIInChI=1S/C82H160BIO14Si6/c1-35-100(36-2,37-3)92-70(63(18)56-65(20)83-97-81(27,28)82(29,30)98-83)54-53-61(16)51-50-52-71(93-101(38-4,39-5)40-6)73(89-32)58-74(90-79(87)64(19)55-62(17)59-84)78(96-104(47-13,48-14)49-15)76(86)67(22)75(85)68(23)77(95-103(44-10,45-11)46-12)66(21)72(94-102(41-7,42-8)43-9)57-69(60-88-31)91-99(33,34)80(24,25)26/h51,53-56,59,63,66-74,77-78H,35-50,52,57-58,60H2,1-34H3/b54-53+,61-51+,62-59+,64-55+,65-56+/t63-,66+,67-,68+,69-,70-,71+,72-,73+,74+,77+,78-/m1/s1
InChIKeyRRRUANVFNFTMCM-WNFNZRFWSA-N
MW1676.40 g/mol
LogP23.51
Rot. Bonds54

About [(2R,4R,5S,6S,7R,9R,11R,12S,14S,15S,18E,20E,22R,23R,24Z)-2-[tert-butyl(dimethyl)silyl]oxy-1,14-dimethoxy-5,7,9,19,23-pentamethyl-8,10-dioxo-25-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6,11,15,22-pentakis(triethylsilyloxy)hexacosa-18,20,24-trien-12-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate

[(2R,4R,5S,6S,7R,9R,11R,12S,14S,15S,18E,20E,22R,23R,24Z)-2-[tert-butyl(dimethyl)silyl]oxy-1,14-dimethoxy-5,7,9,19,23-pentamethyl-8,10-dioxo-25-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6,11,15,22-pentakis(triethylsilyloxy)hexacosa-18,20,24-trien-12-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate (PubChem CID 135074535) has the molecular formula C82H160BIO14Si6 and a molecular weight of 1676.40 g/mol. Its IUPAC name is [(2R,4R,5S,6S,7R,9R,11R,12S,14S,15S,18E,20E,22R,23R,24Z)-2-[tert-butyl(dimethyl)silyl]oxy-1,14-dimethoxy-5,7,9,19,23-pentamethyl-8,10-dioxo-25-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6,11,15,22-pentakis(triethylsilyloxy)hexacosa-18,20,24-trien-12-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate.

Molecular Properties

Compound Name[(2R,4R,5S,6S,7R,9R,11R,12S,14S,15S,18E,20E,22R,23R,24Z)-2-[tert-butyl(dimethyl)silyl]oxy-1,14-dimethoxy-5,7,9,19,23-pentamethyl-8,10-dioxo-25-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6,11,15,22-pentakis(triethylsilyloxy)hexacosa-18,20,24-trien-12-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate
PubChem CID135074535
Molecular FormulaC82H160BIO14Si6
Molecular Weight1676.40 g/mol
Exact Mass1674.96
IUPAC Name[(2R,4R,5S,6S,7R,9R,11R,12S,14S,15S,18E,20E,22R,23R,24Z)-2-[tert-butyl(dimethyl)silyl]oxy-1,14-dimethoxy-5,7,9,19,23-pentamethyl-8,10-dioxo-25-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6,11,15,22-pentakis(triethylsilyloxy)hexacosa-18,20,24-trien-12-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate
SMILESCC[Si](CC)(CC)O[C@@H]([C@@H](C)[C@@H](C[C@H](COC)O[Si](C)(C)C(C)(C)C)O[Si](CC)(CC)CC)[C@@H](C)C(=O)[C@@H](C)C(=O)[C@H](O[Si](CC)(CC)CC)[C@H](C[C@H](OC)[C@H](CC/C=C(C)/C=C/[C@@H](O[Si](CC)(CC)CC)[C@H](C)/C=C(\C)B1OC(C)(C)C(C)(C)O1)O[Si](CC)(CC)CC)OC(=O)/C(C)=C/C(C)=C/I
InChIInChI=1S/C82H160BIO14Si6/c1-35-100(36-2,37-3)92-70(63(18)56-65(20)83-97-81(27,28)82(29,30)98-83)54-53-61(16)51-50-52-71(93-101(38-4,39-5)40-6)73(89-32)58-74(90-79(87)64(19)55-62(17)59-84)78(96-104(47-13,48-14)49-15)76(86)67(22)75(85)68(23)77(95-103(44-10,45-11)46-12)66(21)72(94-102(41-7,42-8)43-9)57-69(60-88-31)91-99(33,34)80(24,25)26/h51,53-56,59,63,66-74,77-78H,35-50,52,57-58,60H2,1-34H3/b54-53+,61-51+,62-59+,64-55+,65-56+/t63-,66+,67-,68+,69-,70-,71+,72-,73+,74+,77+,78-/m1/s1
InChIKeyRRRUANVFNFTMCM-WNFNZRFWSA-N
XLogP23.51
TPSA152.74 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds54
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001676.40
LogP ≤ 523.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(2R,4R,5S,6S,7R,9R,11R,12S,14S,15S,18E,20E,22R,23R,24Z)-2-[tert-butyl(dimethyl)silyl]oxy-1,14-dimethoxy-5,7,9,19,23-pentamethyl-8,10-dioxo-25-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6,11,15,22-pentakis(triethylsilyloxy)hexacosa-18,20,24-trien-12-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5S,6S,7R,9R,11R,12S,14S,15S,18E,20E,22R,23R,24Z)-2-[tert-butyl(dimethyl)silyl]oxy-1,14-dimethoxy-5,7,9,19,23-pentamethyl-8,10-dioxo-25-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6,11,15,22-pentakis(triethylsilyloxy)hexacosa-18,20,24-trien-12-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate?
The IUPAC name of [(2R,4R,5S,6S,7R,9R,11R,12S,14S,15S,18E,20E,22R,23R,24Z)-2-[tert-butyl(dimethyl)silyl]oxy-1,14-dimethoxy-5,7,9,19,23-pentamethyl-8,10-dioxo-25-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6,11,15,22-pentakis(triethylsilyloxy)hexacosa-18,20,24-trien-12-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate (CID 135074535) is [(2R,4R,5S,6S,7R,9R,11R,12S,14S,15S,18E,20E,22R,23R,24Z)-2-[tert-butyl(dimethyl)silyl]oxy-1,14-dimethoxy-5,7,9,19,23-pentamethyl-8,10-dioxo-25-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6,11,15,22-pentakis(triethylsilyloxy)hexacosa-18,20,24-trien-12-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate.
What is the SMILES notation for [(2R,4R,5S,6S,7R,9R,11R,12S,14S,15S,18E,20E,22R,23R,24Z)-2-[tert-butyl(dimethyl)silyl]oxy-1,14-dimethoxy-5,7,9,19,23-pentamethyl-8,10-dioxo-25-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6,11,15,22-pentakis(triethylsilyloxy)hexacosa-18,20,24-trien-12-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate?
The canonical SMILES for [(2R,4R,5S,6S,7R,9R,11R,12S,14S,15S,18E,20E,22R,23R,24Z)-2-[tert-butyl(dimethyl)silyl]oxy-1,14-dimethoxy-5,7,9,19,23-pentamethyl-8,10-dioxo-25-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6,11,15,22-pentakis(triethylsilyloxy)hexacosa-18,20,24-trien-12-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate is CC[Si](CC)(CC)O[C@@H]([C@@H](C)[C@@H](C[C@H](COC)O[Si](C)(C)C(C)(C)C)O[Si](CC)(CC)CC)[C@@H](C)C(=O)[C@@H](C)C(=O)[C@H](O[Si](CC)(CC)CC)[C@H](C[C@H](OC)[C@H](CC/C=C(C)/C=C/[C@@H](O[Si](CC)(CC)CC)[C@H](C)/C=C(\C)B1OC(C)(C)C(C)(C)O1)O[Si](CC)(CC)CC)OC(=O)/C(C)=C/C(C)=C/I.
What is the InChIKey of [(2R,4R,5S,6S,7R,9R,11R,12S,14S,15S,18E,20E,22R,23R,24Z)-2-[tert-butyl(dimethyl)silyl]oxy-1,14-dimethoxy-5,7,9,19,23-pentamethyl-8,10-dioxo-25-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6,11,15,22-pentakis(triethylsilyloxy)hexacosa-18,20,24-trien-12-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate?
The InChIKey is RRRUANVFNFTMCM-WNFNZRFWSA-N. The full InChI is InChI=1S/C82H160BIO14Si6/c1-35-100(36-2,37-3)92-70(63(18)56-65(20)83-97-81(27,28)82(29,30)98-83)54-53-61(16)51-50-52-71(93-101(38-4,39-5)40-6)73(89-32)58-74(90-79(87)64(19)55-62(17)59-84)78(96-104(47-13,48-14)49-15)76(86)67(22)75(85)68(23)77(95-103(44-10,45-11)46-12)66(21)72(94-102(41-7,42-8)43-9)57-69(60-88-31)91-99(33,34)80(24,25)26/h51,53-56,59,63,66-74,77-78H,35-50,52,57-58,60H2,1-34H3/b54-53+,61-51+,62-59+,64-55+,65-56+/t63-,66+,67-,68+,69-,70-,71+,72-,73+,74+,77+,78-/m1/s1.
What are the key properties of [(2R,4R,5S,6S,7R,9R,11R,12S,14S,15S,18E,20E,22R,23R,24Z)-2-[tert-butyl(dimethyl)silyl]oxy-1,14-dimethoxy-5,7,9,19,23-pentamethyl-8,10-dioxo-25-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6,11,15,22-pentakis(triethylsilyloxy)hexacosa-18,20,24-trien-12-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate?
[(2R,4R,5S,6S,7R,9R,11R,12S,14S,15S,18E,20E,22R,23R,24Z)-2-[tert-butyl(dimethyl)silyl]oxy-1,14-dimethoxy-5,7,9,19,23-pentamethyl-8,10-dioxo-25-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6,11,15,22-pentakis(triethylsilyloxy)hexacosa-18,20,24-trien-12-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate has a molecular weight of 1676.40 g/mol, XLogP of 23.51, 54 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5S,6S,7R,9R,11R,12S,14S,15S,18E,20E,22R,23R,24Z)-2-[tert-butyl(dimethyl)silyl]oxy-1,14-dimethoxy-5,7,9,19,23-pentamethyl-8,10-dioxo-25-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6,11,15,22-pentakis(triethylsilyloxy)hexacosa-18,20,24-trien-12-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate is sourced from PubChem (CID 135074535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).