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

C28H38O9 — CID 162957695

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

[(1E,3Z,4R,6E,9S,10E)-4,9-diacetyloxy-3-(acetyloxymethylidene)-7-formyl-11,15-dimethylhexadeca-1,6,10,14-tetraenyl] acetate (PubChem CID 162957695) has the molecular formula C28H38O9 and a molecular weight of 518.60 g/mol. Its IUPAC name is [(1E,3Z,4R,6E,9S,10E)-4,9-diacetyloxy-3-(acetyloxymethylidene)-7-formyl-11,15-dimethylhexadeca-1,6,10,14-tetraenyl] acetate.

Molecular Properties

• Compound Name: [(1E,3Z,4R,6E,9S,10E)-4,9-diacetyloxy-3-(acetyloxymethylidene)-7-formyl-11,15-dimethylhexadeca-1,6,10,14-tetraenyl] acetate
• PubChem CID: 162957695
• Molecular Formula: C28H38O9
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.25
• IUPAC Name: [(1E,3Z,4R,6E,9S,10E)-4,9-diacetyloxy-3-(acetyloxymethylidene)-7-formyl-11,15-dimethylhexadeca-1,6,10,14-tetraenyl] acetate
• SMILES: CC(=O)O/C=C(/C=C/OC(C)=O)[C@@H](C/C=C(/C=O)C[C@@H](/C=C(\C)CCC=C(C)C)OC(C)=O)OC(C)=O
• InChI: InChI=1S/C28H38O9/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/h9,11,13-15,17-18,27-28H,8,10,12,16H2,1-7H3/b14-13+,20-15+,25-11+,26-18-/t27-,28-/m1/s1
• InChIKey: XZOGRCCLWBRJHG-HEEDNUDCSA-N
• XLogP: 4.97
• TPSA: 122.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1E,3Z,4R,6E,9S,10E)-4,9-diacetyloxy-3-(acetyloxymethylidene)-7-formyl-11,15-dimethylhexadeca-1,6,10,14-tetraenyl] acetate?

The IUPAC name of [(1E,3Z,4R,6E,9S,10E)-4,9-diacetyloxy-3-(acetyloxymethylidene)-7-formyl-11,15-dimethylhexadeca-1,6,10,14-tetraenyl] acetate (CID 162957695) is [(1E,3Z,4R,6E,9S,10E)-4,9-diacetyloxy-3-(acetyloxymethylidene)-7-formyl-11,15-dimethylhexadeca-1,6,10,14-tetraenyl] acetate.

What is the SMILES notation for [(1E,3Z,4R,6E,9S,10E)-4,9-diacetyloxy-3-(acetyloxymethylidene)-7-formyl-11,15-dimethylhexadeca-1,6,10,14-tetraenyl] acetate?

The canonical SMILES for [(1E,3Z,4R,6E,9S,10E)-4,9-diacetyloxy-3-(acetyloxymethylidene)-7-formyl-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(/C=O)C[C@@H](/C=C(\C)CCC=C(C)C)OC(C)=O)OC(C)=O.

What is the InChIKey of [(1E,3Z,4R,6E,9S,10E)-4,9-diacetyloxy-3-(acetyloxymethylidene)-7-formyl-11,15-dimethylhexadeca-1,6,10,14-tetraenyl] acetate?

The InChIKey is XZOGRCCLWBRJHG-HEEDNUDCSA-N. The full InChI is InChI=1S/C28H38O9/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/h9,11,13-15,17-18,27-28H,8,10,12,16H2,1-7H3/b14-13+,20-15+,25-11+,26-18-/t27-,28-/m1/s1.

What are the key properties of [(1E,3Z,4R,6E,9S,10E)-4,9-diacetyloxy-3-(acetyloxymethylidene)-7-formyl-11,15-dimethylhexadeca-1,6,10,14-tetraenyl] acetate?

[(1E,3Z,4R,6E,9S,10E)-4,9-diacetyloxy-3-(acetyloxymethylidene)-7-formyl-11,15-dimethylhexadeca-1,6,10,14-tetraenyl] acetate has a molecular weight of 518.60 g/mol, XLogP of 4.97, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1E,3Z,4R,6E,9S,10E)-4,9-diacetyloxy-3-(acetyloxymethylidene)-7-formyl-11,15-dimethylhexadeca-1,6,10,14-tetraenyl] acetate is sourced from PubChem (CID 162957695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).