[2-formyl-4-[(2E,5S)-5-hexadecanoyloxy-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate

C51H86O7 — CID 169491858

IUPAC[2-formyl-4-[(2E,5S)-5-hexadecanoyloxy-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCc1cc(OC)c(C/C=C(\C)C[C@@H](C=C(C)C)OC(=O)CCCCCCCCCCCCCCC)c(O)c1C=O
InChIInChI=1S/C51H86O7/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49(53)57-41-44-39-48(56-6)46(51(55)47(44)40-52)36-35-43(5)38-45(37-42(3)4)58-50(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h35,37,39-40,45,55H,7-34,36,38,41H2,1-6H3/b43-35+/t45-/m1/s1
InChIKeyLTRJSXSLLGPPQG-DWGPZGNESA-N
MW811.24 g/mol
LogP14.98
Rot. Bonds38

About [2-formyl-4-[(2E,5S)-5-hexadecanoyloxy-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate

[2-formyl-4-[(2E,5S)-5-hexadecanoyloxy-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate (PubChem CID 169491858) has the molecular formula C51H86O7 and a molecular weight of 811.24 g/mol. Its IUPAC name is [2-formyl-4-[(2E,5S)-5-hexadecanoyloxy-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate.

Molecular Properties

Compound Name[2-formyl-4-[(2E,5S)-5-hexadecanoyloxy-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate
PubChem CID169491858
Molecular FormulaC51H86O7
Molecular Weight811.24 g/mol
Exact Mass810.64
IUPAC Name[2-formyl-4-[(2E,5S)-5-hexadecanoyloxy-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCc1cc(OC)c(C/C=C(\C)C[C@@H](C=C(C)C)OC(=O)CCCCCCCCCCCCCCC)c(O)c1C=O
InChIInChI=1S/C51H86O7/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49(53)57-41-44-39-48(56-6)46(51(55)47(44)40-52)36-35-43(5)38-45(37-42(3)4)58-50(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h35,37,39-40,45,55H,7-34,36,38,41H2,1-6H3/b43-35+/t45-/m1/s1
InChIKeyLTRJSXSLLGPPQG-DWGPZGNESA-N
XLogP14.98
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds38
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.24
LogP ≤ 514.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-(hexadecanoyloxymethyl)-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate
CID 177405944
[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-formyl-3-hydroxy-5-methoxyphenyl] hexadecanoate
CID 175207491
[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-formyl-2-hydroxy-4-methoxyphenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 177474240
[(2S)-8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadecanoate
CID 163047083
(4-hydroxy-3-methoxyphenyl)methyl undecanoate
CID 15979965
(4-hydroxy-3-methoxyphenyl)methyl tridecanoate
CID 25120035
(4-ethoxy-3-methoxyphenyl)methyl hexanoate
CID 78841902
ethoxyethane;(4-hydroxy-3-methoxyphenyl)methyl nonanoate
CID 155414836
[2-(heptanoyloxymethyl)phenyl]methyl heptanoate
CID 122421013
[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl] dodecanoate
CID 141148085
[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl] docosanoate
CID 171476606
[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] tridecanoate
CID 174419764

Frequently Asked Questions

What is the IUPAC name of [2-formyl-4-[(2E,5S)-5-hexadecanoyloxy-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate?
The IUPAC name of [2-formyl-4-[(2E,5S)-5-hexadecanoyloxy-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate (CID 169491858) is [2-formyl-4-[(2E,5S)-5-hexadecanoyloxy-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate.
What is the SMILES notation for [2-formyl-4-[(2E,5S)-5-hexadecanoyloxy-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate?
The canonical SMILES for [2-formyl-4-[(2E,5S)-5-hexadecanoyloxy-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCc1cc(OC)c(C/C=C(\C)C[C@@H](C=C(C)C)OC(=O)CCCCCCCCCCCCCCC)c(O)c1C=O.
What is the InChIKey of [2-formyl-4-[(2E,5S)-5-hexadecanoyloxy-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate?
The InChIKey is LTRJSXSLLGPPQG-DWGPZGNESA-N. The full InChI is InChI=1S/C51H86O7/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49(53)57-41-44-39-48(56-6)46(51(55)47(44)40-52)36-35-43(5)38-45(37-42(3)4)58-50(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h35,37,39-40,45,55H,7-34,36,38,41H2,1-6H3/b43-35+/t45-/m1/s1.
What are the key properties of [2-formyl-4-[(2E,5S)-5-hexadecanoyloxy-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate?
[2-formyl-4-[(2E,5S)-5-hexadecanoyloxy-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate has a molecular weight of 811.24 g/mol, XLogP of 14.98, 38 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-formyl-4-[(2E,5S)-5-hexadecanoyloxy-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate is sourced from PubChem (CID 169491858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).