(2E,5R,7S,11R,13R,14E)-5,7,11,13-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-16-[(4R,6R)-6-[[(4S,6S)-6-[(2R,3S)-3-hydroxy-4-methylpentan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-9-oxohexadeca-2,14-dienal

C59H116O11Si4 — CID 162397874

IUPAC(2E,5R,7S,11R,13R,14E)-5,7,11,13-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-16-[(4R,6R)-6-[[(4S,6S)-6-[(2R,3S)-3-hydroxy-4-methylpentan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-9-oxohexadeca-2,14-dienal
SMILESCC(C)[C@H](O)[C@@H](C)[C@@H]1C[C@H](C[C@H]2C[C@@H](C/C=C/[C@@H](C[C@H](CC(=O)C[C@H](C[C@@H](C/C=C/C=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(C)(C)O2)OC(C)(C)O1
InChIInChI=1S/C59H116O11Si4/c1-42(2)53(62)43(3)52-41-49(65-59(18,19)66-52)40-48-37-45(63-58(16,17)64-48)32-30-33-47(68-72(22,23)55(7,8)9)39-51(70-74(26,27)57(13,14)15)36-44(61)35-50(69-73(24,25)56(10,11)12)38-46(31-28-29-34-60)67-71(20,21)54(4,5)6/h28-30,33-34,42-43,45-53,62H,31-32,35-41H2,1-27H3/b29-28+,33-30+/t43-,45+,46+,47-,48+,49-,50+,51-,52-,53-/m0/s1
InChIKeyMMSQNBKBWWNSEB-CLTRUBGKSA-N
MW1113.91 g/mol
LogP15.63
Rot. Bonds27

About (2E,5R,7S,11R,13R,14E)-5,7,11,13-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-16-[(4R,6R)-6-[[(4S,6S)-6-[(2R,3S)-3-hydroxy-4-methylpentan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-9-oxohexadeca-2,14-dienal

(2E,5R,7S,11R,13R,14E)-5,7,11,13-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-16-[(4R,6R)-6-[[(4S,6S)-6-[(2R,3S)-3-hydroxy-4-methylpentan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-9-oxohexadeca-2,14-dienal (PubChem CID 162397874) has the molecular formula C59H116O11Si4 and a molecular weight of 1113.91 g/mol. Its IUPAC name is (2E,5R,7S,11R,13R,14E)-5,7,11,13-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-16-[(4R,6R)-6-[[(4S,6S)-6-[(2R,3S)-3-hydroxy-4-methylpentan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-9-oxohexadeca-2,14-dienal.

Molecular Properties

Compound Name(2E,5R,7S,11R,13R,14E)-5,7,11,13-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-16-[(4R,6R)-6-[[(4S,6S)-6-[(2R,3S)-3-hydroxy-4-methylpentan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-9-oxohexadeca-2,14-dienal
PubChem CID162397874
Molecular FormulaC59H116O11Si4
Molecular Weight1113.91 g/mol
Exact Mass1112.76
IUPAC Name(2E,5R,7S,11R,13R,14E)-5,7,11,13-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-16-[(4R,6R)-6-[[(4S,6S)-6-[(2R,3S)-3-hydroxy-4-methylpentan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-9-oxohexadeca-2,14-dienal
SMILESCC(C)[C@H](O)[C@@H](C)[C@@H]1C[C@H](C[C@H]2C[C@@H](C/C=C/[C@@H](C[C@H](CC(=O)C[C@H](C[C@@H](C/C=C/C=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(C)(C)O2)OC(C)(C)O1
InChIInChI=1S/C59H116O11Si4/c1-42(2)53(62)43(3)52-41-49(65-59(18,19)66-52)40-48-37-45(63-58(16,17)64-48)32-30-33-47(68-72(22,23)55(7,8)9)39-51(70-74(26,27)57(13,14)15)36-44(61)35-50(69-73(24,25)56(10,11)12)38-46(31-28-29-34-60)67-71(20,21)54(4,5)6/h28-30,33-34,42-43,45-53,62H,31-32,35-41H2,1-27H3/b29-28+,33-30+/t43-,45+,46+,47-,48+,49-,50+,51-,52-,53-/m0/s1
InChIKeyMMSQNBKBWWNSEB-CLTRUBGKSA-N
XLogP15.63
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001113.91
LogP ≤ 515.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2E,5R,7S,11R,13R,14E)-5,7,11,13-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-16-[(4R,6R)-6-[[(4S,6S)-6-[(2R,3S)-3-hydroxy-4-methylpentan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-9-oxohexadeca-2,14-dienal with MolForge

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Related Compounds

(1R,4E,5'R,6R,6'S,7S,8R,9S,10S,11R,14R,15S,16R,18E,20E,22S,25R,27S,28S,29R)-22-ethyl-7,9,11,15-tetrahydroxy-6'-[(2S)-2-hydroxypropyl]-5',6,8,10,14,16,28,29-octamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,13-dione
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(4E,18E)-7,9,11-trihydroxy-6'-(2-hydroxybutyl)-5',6,8,12,27-pentamethyl-20-(2-methylpropyl)spiro[2,24-dioxabicyclo[21.3.1]heptacosa-4,18-diene-25,2'-oxane]-3,21-dione
CID 10327543
(3R)-4-[(2S,4S,6S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-ethenyl-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoic acid
CID 102401623
(1R,2S,3R,7R,11S,13Z,15E,18S,19R,23S)-7-[(2S,3S,4R,5E,7E)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxy-3,6-dimethylnona-5,7-dienyl]-3-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,18,21,21,23-pentamethyl-6,20,22-trioxabicyclo[17.3.1]tricosa-13,15-dien-5-one
CID 134830910
methyl (1R,3S,5R,6R,9R,13R,17S,18S,19R,20S,21E,23E,25E,27E,29E,31E,33E,35R,37S,38S,39S)-3,19,39-tris[[tert-butyl(dimethyl)silyl]oxy]-5,6,35-trihydroxy-1-methoxy-11,11,17,18,20-pentamethyl-15-oxo-10,12,16,41-tetraoxatricyclo[35.3.1.19,13]dotetraconta-21,23,25,27,29,31,33-heptaene-38-carboxylate
CID 134854535
4-[(1S,5S,6S)-6-[2-[(4R,6S)-2,2-dimethyl-6-(2-triethylsilyloxyethyl)-1,3-dioxan-4-yl]ethyl]-5-methyl-2-oxocyclohex-3-en-1-yl]-4-triethylsilyloxybutanal
CID 134886884
(2E,5S,6E,9S,10E,13R)-5-hydroxy-16-((2S,4S)-4-methyl-6-oxotetrahydro-2H-pyran-2-yl)-9,13-bis((triethylsilyl)oxy)hexadeca-2,6,10-trienal
CID 145865236
(2E,4R,6R,10S,12R,14E,16E)-4,6,10,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4R,6R)-6-[[(4S,6S)-6-[(2R,3S)-3-hydroxy-4-methylpentan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-17-iodoheptadeca-2,14,16-trien-8-one
CID 162397875
22-Ethyl-7,9,11,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,14,16,28,29-octamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,13-dione
CID 85057795
(4E,18E)-7,9,11-trihydroxy-6'-(3-hydroxypentan-2-yl)-5',6,8,12,27-pentamethyl-20-(2-methylpropyl)spiro[2,24-dioxabicyclo[21.3.1]heptacosa-4,18-diene-25,2'-oxane]-3,21-dione
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(4E,18E,20E)-22-ethyl-7,9,11,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,14,16,28,29-octamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,13-dione
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Frequently Asked Questions

What is the IUPAC name of (2E,5R,7S,11R,13R,14E)-5,7,11,13-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-16-[(4R,6R)-6-[[(4S,6S)-6-[(2R,3S)-3-hydroxy-4-methylpentan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-9-oxohexadeca-2,14-dienal?
The IUPAC name of (2E,5R,7S,11R,13R,14E)-5,7,11,13-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-16-[(4R,6R)-6-[[(4S,6S)-6-[(2R,3S)-3-hydroxy-4-methylpentan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-9-oxohexadeca-2,14-dienal (CID 162397874) is (2E,5R,7S,11R,13R,14E)-5,7,11,13-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-16-[(4R,6R)-6-[[(4S,6S)-6-[(2R,3S)-3-hydroxy-4-methylpentan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-9-oxohexadeca-2,14-dienal.
What is the SMILES notation for (2E,5R,7S,11R,13R,14E)-5,7,11,13-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-16-[(4R,6R)-6-[[(4S,6S)-6-[(2R,3S)-3-hydroxy-4-methylpentan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-9-oxohexadeca-2,14-dienal?
The canonical SMILES for (2E,5R,7S,11R,13R,14E)-5,7,11,13-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-16-[(4R,6R)-6-[[(4S,6S)-6-[(2R,3S)-3-hydroxy-4-methylpentan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-9-oxohexadeca-2,14-dienal is CC(C)[C@H](O)[C@@H](C)[C@@H]1C[C@H](C[C@H]2C[C@@H](C/C=C/[C@@H](C[C@H](CC(=O)C[C@H](C[C@@H](C/C=C/C=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(C)(C)O2)OC(C)(C)O1.
What is the InChIKey of (2E,5R,7S,11R,13R,14E)-5,7,11,13-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-16-[(4R,6R)-6-[[(4S,6S)-6-[(2R,3S)-3-hydroxy-4-methylpentan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-9-oxohexadeca-2,14-dienal?
The InChIKey is MMSQNBKBWWNSEB-CLTRUBGKSA-N. The full InChI is InChI=1S/C59H116O11Si4/c1-42(2)53(62)43(3)52-41-49(65-59(18,19)66-52)40-48-37-45(63-58(16,17)64-48)32-30-33-47(68-72(22,23)55(7,8)9)39-51(70-74(26,27)57(13,14)15)36-44(61)35-50(69-73(24,25)56(10,11)12)38-46(31-28-29-34-60)67-71(20,21)54(4,5)6/h28-30,33-34,42-43,45-53,62H,31-32,35-41H2,1-27H3/b29-28+,33-30+/t43-,45+,46+,47-,48+,49-,50+,51-,52-,53-/m0/s1.
What are the key properties of (2E,5R,7S,11R,13R,14E)-5,7,11,13-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-16-[(4R,6R)-6-[[(4S,6S)-6-[(2R,3S)-3-hydroxy-4-methylpentan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-9-oxohexadeca-2,14-dienal?
(2E,5R,7S,11R,13R,14E)-5,7,11,13-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-16-[(4R,6R)-6-[[(4S,6S)-6-[(2R,3S)-3-hydroxy-4-methylpentan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-9-oxohexadeca-2,14-dienal has a molecular weight of 1113.91 g/mol, XLogP of 15.63, 27 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5R,7S,11R,13R,14E)-5,7,11,13-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-16-[(4R,6R)-6-[[(4S,6S)-6-[(2R,3S)-3-hydroxy-4-methylpentan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-9-oxohexadeca-2,14-dienal is sourced from PubChem (CID 162397874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).