[(1E,3Z,4R,6Z,9S,10E)-4,9-diacetyloxy-3-(acetyloxymethylidene)-7-(hydroxymethyl)-11,15-dimethylhexadeca-1,6,10,14-tetraenyl] acetate

C28H40O9 — CID 162898363

IUPAC[(1E,3Z,4R,6Z,9S,10E)-4,9-diacetyloxy-3-(acetyloxymethylidene)-7-(hydroxymethyl)-11,15-dimethylhexadeca-1,6,10,14-tetraenyl] acetate
SMILESCC(=O)O/C=C(/C=C/OC(C)=O)[C@@H](C/C=C(\CO)C[C@@H](/C=C(\C)CCC=C(C)C)OC(C)=O)OC(C)=O
InChIInChI=1S/C28H40O9/c1-19(2)9-8-10-20(3)15-27(36-23(6)32)16-25(17-29)11-12-28(37-24(7)33)26(18-35-22(5)31)13-14-34-21(4)30/h9,11,13-15,18,27-29H,8,10,12,16-17H2,1-7H3/b14-13+,20-15+,25-11-,26-18-/t27-,28-/m1/s1
InChIKeyUEIABLNYFAMSKG-JAOLSLSXSA-N
MW520.62 g/mol
LogP4.77
Rot. Bonds15

About [(1E,3Z,4R,6Z,9S,10E)-4,9-diacetyloxy-3-(acetyloxymethylidene)-7-(hydroxymethyl)-11,15-dimethylhexadeca-1,6,10,14-tetraenyl] acetate

[(1E,3Z,4R,6Z,9S,10E)-4,9-diacetyloxy-3-(acetyloxymethylidene)-7-(hydroxymethyl)-11,15-dimethylhexadeca-1,6,10,14-tetraenyl] acetate (PubChem CID 162898363) has the molecular formula C28H40O9 and a molecular weight of 520.62 g/mol. Its IUPAC name is [(1E,3Z,4R,6Z,9S,10E)-4,9-diacetyloxy-3-(acetyloxymethylidene)-7-(hydroxymethyl)-11,15-dimethylhexadeca-1,6,10,14-tetraenyl] acetate.

Molecular Properties

Compound Name[(1E,3Z,4R,6Z,9S,10E)-4,9-diacetyloxy-3-(acetyloxymethylidene)-7-(hydroxymethyl)-11,15-dimethylhexadeca-1,6,10,14-tetraenyl] acetate
PubChem CID162898363
Molecular FormulaC28H40O9
Molecular Weight520.62 g/mol
Exact Mass520.27
IUPAC Name[(1E,3Z,4R,6Z,9S,10E)-4,9-diacetyloxy-3-(acetyloxymethylidene)-7-(hydroxymethyl)-11,15-dimethylhexadeca-1,6,10,14-tetraenyl] acetate
SMILESCC(=O)O/C=C(/C=C/OC(C)=O)[C@@H](C/C=C(\CO)C[C@@H](/C=C(\C)CCC=C(C)C)OC(C)=O)OC(C)=O
InChIInChI=1S/C28H40O9/c1-19(2)9-8-10-20(3)15-27(36-23(6)32)16-25(17-29)11-12-28(37-24(7)33)26(18-35-22(5)31)13-14-34-21(4)30/h9,11,13-15,18,27-29H,8,10,12,16-17H2,1-7H3/b14-13+,20-15+,25-11-,26-18-/t27-,28-/m1/s1
InChIKeyUEIABLNYFAMSKG-JAOLSLSXSA-N
XLogP4.77
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.62
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(1E,3Z,4R,6Z,9S,10E)-4,9-diacetyloxy-3-(acetyloxymethylidene)-7-(hydroxymethyl)-11,15-dimethylhexadeca-1,6,10,14-tetraenyl] acetate with MolForge

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Related Compounds

[(1E,3E,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trien-8-ynyl] acetate
CID 6369364
[(2E)-1-acetyloxy-3,7-dimethylocta-2,6-dienyl] acetate
CID 15212203
bis[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] pentanedioate
CID 87993813
(3,7-dimethyl-1-sulfanylocta-2,6-dienyl) acetate
CID 57137605
[(6E,8S,10E,12R,14S)-12,14-dihydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-8-yl] acetate
CID 163101575
2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl butanoate
CID 91575554
[(3E)-4,8-dimethyl-1-phenylsulfanylnona-3,7-dien-2-yl] acetate
CID 11758966
[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] tridecanoate
CID 174419764
[3-(acetyloxymethylidene)-7,11,15-trimethylhexadeca-1,6,10-trienyl] acetate
CID 74051298
[(5E,9E)-11-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl] acetate
CID 11043303
[5-acetyloxy-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraenyl] acetate
CID 54029570
methyl (4E,8E)-2-acetyl-5-(hydroxymethyl)-9,13-dimethyltetradeca-4,8,12-trienoate
CID 166542020

Frequently Asked Questions

What is the IUPAC name of [(1E,3Z,4R,6Z,9S,10E)-4,9-diacetyloxy-3-(acetyloxymethylidene)-7-(hydroxymethyl)-11,15-dimethylhexadeca-1,6,10,14-tetraenyl] acetate?
The IUPAC name of [(1E,3Z,4R,6Z,9S,10E)-4,9-diacetyloxy-3-(acetyloxymethylidene)-7-(hydroxymethyl)-11,15-dimethylhexadeca-1,6,10,14-tetraenyl] acetate (CID 162898363) is [(1E,3Z,4R,6Z,9S,10E)-4,9-diacetyloxy-3-(acetyloxymethylidene)-7-(hydroxymethyl)-11,15-dimethylhexadeca-1,6,10,14-tetraenyl] acetate.
What is the SMILES notation for [(1E,3Z,4R,6Z,9S,10E)-4,9-diacetyloxy-3-(acetyloxymethylidene)-7-(hydroxymethyl)-11,15-dimethylhexadeca-1,6,10,14-tetraenyl] acetate?
The canonical SMILES for [(1E,3Z,4R,6Z,9S,10E)-4,9-diacetyloxy-3-(acetyloxymethylidene)-7-(hydroxymethyl)-11,15-dimethylhexadeca-1,6,10,14-tetraenyl] acetate is CC(=O)O/C=C(/C=C/OC(C)=O)[C@@H](C/C=C(\CO)C[C@@H](/C=C(\C)CCC=C(C)C)OC(C)=O)OC(C)=O.
What is the InChIKey of [(1E,3Z,4R,6Z,9S,10E)-4,9-diacetyloxy-3-(acetyloxymethylidene)-7-(hydroxymethyl)-11,15-dimethylhexadeca-1,6,10,14-tetraenyl] acetate?
The InChIKey is UEIABLNYFAMSKG-JAOLSLSXSA-N. The full InChI is InChI=1S/C28H40O9/c1-19(2)9-8-10-20(3)15-27(36-23(6)32)16-25(17-29)11-12-28(37-24(7)33)26(18-35-22(5)31)13-14-34-21(4)30/h9,11,13-15,18,27-29H,8,10,12,16-17H2,1-7H3/b14-13+,20-15+,25-11-,26-18-/t27-,28-/m1/s1.
What are the key properties of [(1E,3Z,4R,6Z,9S,10E)-4,9-diacetyloxy-3-(acetyloxymethylidene)-7-(hydroxymethyl)-11,15-dimethylhexadeca-1,6,10,14-tetraenyl] acetate?
[(1E,3Z,4R,6Z,9S,10E)-4,9-diacetyloxy-3-(acetyloxymethylidene)-7-(hydroxymethyl)-11,15-dimethylhexadeca-1,6,10,14-tetraenyl] acetate has a molecular weight of 520.62 g/mol, XLogP of 4.77, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3Z,4R,6Z,9S,10E)-4,9-diacetyloxy-3-(acetyloxymethylidene)-7-(hydroxymethyl)-11,15-dimethylhexadeca-1,6,10,14-tetraenyl] acetate is sourced from PubChem (CID 162898363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).