(2E,4E,6E)-8-[(4S,5S,6R)-6-[[(2R,4R,6R)-6-[(2R)-3-[(4S,6R)-6-[[(4R,6R)-6-[(E,3S,4S)-4-hydroxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-[(4-methoxyphenyl)methoxy]propyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]methyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]octa-2,4,6-trienal

C59H86O13 — CID 54752637

IUPAC(2E,4E,6E)-8-[(4S,5S,6R)-6-[[(2R,4R,6R)-6-[(2R)-3-[(4S,6R)-6-[[(4R,6R)-6-[(E,3S,4S)-4-hydroxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-[(4-methoxyphenyl)methoxy]propyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]methyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]octa-2,4,6-trienal
SMILESCOc1ccc(CO[C@H](C[C@@H]2C[C@H](C[C@H]3OC(C)(C)O[C@@H](C/C=C/C=C/C=C/C=O)[C@@H]3C)O[C@H](c3ccc(OC)cc3)O2)C[C@H]2C[C@H](C[C@@H]3C[C@H](/C=C/[C@H](C)[C@@H](O)C(C)C)OC(C)(C)O3)OC(C)(C)O2)cc1
InChIInChI=1S/C59H86O13/c1-39(2)55(61)40(3)20-25-46-31-50(68-57(5,6)67-46)35-52-36-51(69-58(7,8)70-52)33-47(64-38-42-21-26-44(62-11)27-22-42)32-48-34-49(66-56(65-48)43-23-28-45(63-12)29-24-43)37-54-41(4)53(71-59(9,10)72-54)19-17-15-13-14-16-18-30-60/h13-18,20-30,39-41,46-56,61H,19,31-38H2,1-12H3/b14-13+,17-15+,18-16+,25-20+/t40-,41-,46-,47+,48+,49+,50-,51-,52-,53-,54+,55-,56+/m0/s1
InChIKeyJCRIBZWUXKSRNE-PNKLHNTESA-N
MW1003.32 g/mol
LogP11.47
Rot. Bonds23

About (2E,4E,6E)-8-[(4S,5S,6R)-6-[[(2R,4R,6R)-6-[(2R)-3-[(4S,6R)-6-[[(4R,6R)-6-[(E,3S,4S)-4-hydroxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-[(4-methoxyphenyl)methoxy]propyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]methyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]octa-2,4,6-trienal

(2E,4E,6E)-8-[(4S,5S,6R)-6-[[(2R,4R,6R)-6-[(2R)-3-[(4S,6R)-6-[[(4R,6R)-6-[(E,3S,4S)-4-hydroxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-[(4-methoxyphenyl)methoxy]propyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]methyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]octa-2,4,6-trienal (PubChem CID 54752637) has the molecular formula C59H86O13 and a molecular weight of 1003.32 g/mol. Its IUPAC name is (2E,4E,6E)-8-[(4S,5S,6R)-6-[[(2R,4R,6R)-6-[(2R)-3-[(4S,6R)-6-[[(4R,6R)-6-[(E,3S,4S)-4-hydroxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-[(4-methoxyphenyl)methoxy]propyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]methyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]octa-2,4,6-trienal.

Molecular Properties

Compound Name(2E,4E,6E)-8-[(4S,5S,6R)-6-[[(2R,4R,6R)-6-[(2R)-3-[(4S,6R)-6-[[(4R,6R)-6-[(E,3S,4S)-4-hydroxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-[(4-methoxyphenyl)methoxy]propyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]methyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]octa-2,4,6-trienal
PubChem CID54752637
Molecular FormulaC59H86O13
Molecular Weight1003.32 g/mol
Exact Mass1002.61
IUPAC Name(2E,4E,6E)-8-[(4S,5S,6R)-6-[[(2R,4R,6R)-6-[(2R)-3-[(4S,6R)-6-[[(4R,6R)-6-[(E,3S,4S)-4-hydroxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-[(4-methoxyphenyl)methoxy]propyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]methyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]octa-2,4,6-trienal
SMILESCOc1ccc(CO[C@H](C[C@@H]2C[C@H](C[C@H]3OC(C)(C)O[C@@H](C/C=C/C=C/C=C/C=O)[C@@H]3C)O[C@H](c3ccc(OC)cc3)O2)C[C@H]2C[C@H](C[C@@H]3C[C@H](/C=C/[C@H](C)[C@@H](O)C(C)C)OC(C)(C)O3)OC(C)(C)O2)cc1
InChIInChI=1S/C59H86O13/c1-39(2)55(61)40(3)20-25-46-31-50(68-57(5,6)67-46)35-52-36-51(69-58(7,8)70-52)33-47(64-38-42-21-26-44(62-11)27-22-42)32-48-34-49(66-56(65-48)43-23-28-45(63-12)29-24-43)37-54-41(4)53(71-59(9,10)72-54)19-17-15-13-14-16-18-30-60/h13-18,20-30,39-41,46-56,61H,19,31-38H2,1-12H3/b14-13+,17-15+,18-16+,25-20+/t40-,41-,46-,47+,48+,49+,50-,51-,52-,53-,54+,55-,56+/m0/s1
InChIKeyJCRIBZWUXKSRNE-PNKLHNTESA-N
XLogP11.47
TPSA138.83 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001003.32
LogP ≤ 511.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 (2E,4E,6E)-8-[(4S,5S,6R)-6-[[(2R,4R,6R)-6-[(2R)-3-[(4S,6R)-6-[[(4R,6R)-6-[(E,3S,4S)-4-hydroxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-[(4-methoxyphenyl)methoxy]propyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]methyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]octa-2,4,6-trienal with MolForge

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Launch Full Analysis

Related Compounds

(4S,6S)-4-hydroxy-1-[(4S,6R)-6-[(E,3S,4S)-4-hydroxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-[(4-methoxyphenyl)methoxy]-7-[(2R,4R,6R)-2-(4-methoxyphenyl)-6-[[(4R,5S,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]methyl]-1,3-dioxan-4-yl]heptan-2-one
CID 54752476
(E,3S,4S)-6-[(4R,6R)-6-[[(4S,6S)-6-[(2R)-3-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethylhex-5-en-3-ol
CID 102512005
(4S,6S)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-1-[(4S,6R)-6-[(E,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]oct-7-yn-2-one
CID 11192998
2-[(7S,9R)-9-[(E,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhex-1-enyl]-6,10-dioxaspiro[4.5]decan-7-yl]acetaldehyde
CID 11774764
2-[(4R,6R)-6-[(1E,3E,8R)-8-[(4-methoxyphenyl)methoxy]nona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl-triphenylphosphanium
CID 11274339
2-[(4S,5S)-5-[(E,3S,5R)-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 10835997
(3S)-3-[(4-methoxyphenyl)methoxy]-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]butan-1-ol
CID 11759144
[(2S,3S)-3-[[(2R,4S,6R)-2-(4-methoxyphenyl)-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]methyl]oxiran-2-yl]methanol
CID 101410968
2-[6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde
CID 72756651
(2R)-2-[(Z,3R)-3-[(4-methoxyphenyl)methoxy]-3-[(4R,5S)-5-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3-dihydropyran-6-one
CID 102278627
(E,4S,5S)-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylhept-2-enal
CID 11346435
[(4R,5R)-5-[(E)-4-[(2S,5S)-5-[(1R,2R,3R)-1-(methoxymethoxy)-2-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]oxolan-2-yl]but-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 102351377

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-8-[(4S,5S,6R)-6-[[(2R,4R,6R)-6-[(2R)-3-[(4S,6R)-6-[[(4R,6R)-6-[(E,3S,4S)-4-hydroxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-[(4-methoxyphenyl)methoxy]propyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]methyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]octa-2,4,6-trienal?
The IUPAC name of (2E,4E,6E)-8-[(4S,5S,6R)-6-[[(2R,4R,6R)-6-[(2R)-3-[(4S,6R)-6-[[(4R,6R)-6-[(E,3S,4S)-4-hydroxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-[(4-methoxyphenyl)methoxy]propyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]methyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]octa-2,4,6-trienal (CID 54752637) is (2E,4E,6E)-8-[(4S,5S,6R)-6-[[(2R,4R,6R)-6-[(2R)-3-[(4S,6R)-6-[[(4R,6R)-6-[(E,3S,4S)-4-hydroxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-[(4-methoxyphenyl)methoxy]propyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]methyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]octa-2,4,6-trienal.
What is the SMILES notation for (2E,4E,6E)-8-[(4S,5S,6R)-6-[[(2R,4R,6R)-6-[(2R)-3-[(4S,6R)-6-[[(4R,6R)-6-[(E,3S,4S)-4-hydroxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-[(4-methoxyphenyl)methoxy]propyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]methyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]octa-2,4,6-trienal?
The canonical SMILES for (2E,4E,6E)-8-[(4S,5S,6R)-6-[[(2R,4R,6R)-6-[(2R)-3-[(4S,6R)-6-[[(4R,6R)-6-[(E,3S,4S)-4-hydroxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-[(4-methoxyphenyl)methoxy]propyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]methyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]octa-2,4,6-trienal is COc1ccc(CO[C@H](C[C@@H]2C[C@H](C[C@H]3OC(C)(C)O[C@@H](C/C=C/C=C/C=C/C=O)[C@@H]3C)O[C@H](c3ccc(OC)cc3)O2)C[C@H]2C[C@H](C[C@@H]3C[C@H](/C=C/[C@H](C)[C@@H](O)C(C)C)OC(C)(C)O3)OC(C)(C)O2)cc1.
What is the InChIKey of (2E,4E,6E)-8-[(4S,5S,6R)-6-[[(2R,4R,6R)-6-[(2R)-3-[(4S,6R)-6-[[(4R,6R)-6-[(E,3S,4S)-4-hydroxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-[(4-methoxyphenyl)methoxy]propyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]methyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]octa-2,4,6-trienal?
The InChIKey is JCRIBZWUXKSRNE-PNKLHNTESA-N. The full InChI is InChI=1S/C59H86O13/c1-39(2)55(61)40(3)20-25-46-31-50(68-57(5,6)67-46)35-52-36-51(69-58(7,8)70-52)33-47(64-38-42-21-26-44(62-11)27-22-42)32-48-34-49(66-56(65-48)43-23-28-45(63-12)29-24-43)37-54-41(4)53(71-59(9,10)72-54)19-17-15-13-14-16-18-30-60/h13-18,20-30,39-41,46-56,61H,19,31-38H2,1-12H3/b14-13+,17-15+,18-16+,25-20+/t40-,41-,46-,47+,48+,49+,50-,51-,52-,53-,54+,55-,56+/m0/s1.
What are the key properties of (2E,4E,6E)-8-[(4S,5S,6R)-6-[[(2R,4R,6R)-6-[(2R)-3-[(4S,6R)-6-[[(4R,6R)-6-[(E,3S,4S)-4-hydroxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-[(4-methoxyphenyl)methoxy]propyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]methyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]octa-2,4,6-trienal?
(2E,4E,6E)-8-[(4S,5S,6R)-6-[[(2R,4R,6R)-6-[(2R)-3-[(4S,6R)-6-[[(4R,6R)-6-[(E,3S,4S)-4-hydroxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-[(4-methoxyphenyl)methoxy]propyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]methyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]octa-2,4,6-trienal has a molecular weight of 1003.32 g/mol, XLogP of 11.47, 23 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-8-[(4S,5S,6R)-6-[[(2R,4R,6R)-6-[(2R)-3-[(4S,6R)-6-[[(4R,6R)-6-[(E,3S,4S)-4-hydroxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-[(4-methoxyphenyl)methoxy]propyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]methyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]octa-2,4,6-trienal is sourced from PubChem (CID 54752637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).