[(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11Z)-11-[4-[(E)-2-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaenylidene]-3,5,5-trimethylcyclohexyl] acetate

C39H48O7 — CID 11104139

About [(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11Z)-11-[4-[(E)-2-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaenylidene]-3,5,5-trimethylcyclohexyl] acetate

[(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11Z)-11-[4-[(E)-2-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaenylidene]-3,5,5-trimethylcyclohexyl] acetate (PubChem CID 11104139) has the molecular formula C39H48O7 and a molecular weight of 628.81 g/mol. Its IUPAC name is [(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11Z)-11-[4-[(E)-2-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaenylidene]-3,5,5-trimethylcyclohexyl] acetate.

Molecular Properties

• Compound Name: [(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11Z)-11-[4-[(E)-2-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaenylidene]-3,5,5-trimethylcyclohexyl] acetate
• PubChem CID: 11104139
• Molecular Formula: C39H48O7
• Molecular Weight: 628.81 g/mol
• Exact Mass: 628.34
• IUPAC Name: [(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11Z)-11-[4-[(E)-2-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaenylidene]-3,5,5-trimethylcyclohexyl] acetate
• SMILES: CC(=O)O[C@H]1CC(C)(C)C(=C=C/C(C)=C/C=C/C=C/C=C(C)/C=C2/C=C(/C=C/[C@@]3(O)C(C)=CC(=O)CC3(C)C)C(=O)O2)[C@](C)(O)C1
• InChI: InChI=1S/C39H48O7/c1-26(16-17-34-36(5,6)24-33(45-29(4)40)25-38(34,9)43)14-12-10-11-13-15-27(2)20-32-22-30(35(42)46-32)18-19-39(44)28(3)21-31(41)23-37(39,7)8/h10-16,18-22,33,43-44H,23-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,32-20-/t17?,33-,38+,39+/m0/s1
• InChIKey: SXOGJBMNSIHZFB-NOZUVUFISA-N
• XLogP: 7.18
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.81
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11Z)-11-[4-[(E)-2-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaenylidene]-3,5,5-trimethylcyclohexyl] acetate?

The IUPAC name of [(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11Z)-11-[4-[(E)-2-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaenylidene]-3,5,5-trimethylcyclohexyl] acetate (CID 11104139) is [(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11Z)-11-[4-[(E)-2-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaenylidene]-3,5,5-trimethylcyclohexyl] acetate.

What is the SMILES notation for [(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11Z)-11-[4-[(E)-2-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaenylidene]-3,5,5-trimethylcyclohexyl] acetate?

The canonical SMILES for [(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11Z)-11-[4-[(E)-2-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaenylidene]-3,5,5-trimethylcyclohexyl] acetate is CC(=O)O[C@H]1CC(C)(C)C(=C=C/C(C)=C/C=C/C=C/C=C(C)/C=C2/C=C(/C=C/[C@@]3(O)C(C)=CC(=O)CC3(C)C)C(=O)O2)[C@](C)(O)C1.

What is the InChIKey of [(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11Z)-11-[4-[(E)-2-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaenylidene]-3,5,5-trimethylcyclohexyl] acetate?

The InChIKey is SXOGJBMNSIHZFB-NOZUVUFISA-N. The full InChI is InChI=1S/C39H48O7/c1-26(16-17-34-36(5,6)24-33(45-29(4)40)25-38(34,9)43)14-12-10-11-13-15-27(2)20-32-22-30(35(42)46-32)18-19-39(44)28(3)21-31(41)23-37(39,7)8/h10-16,18-22,33,43-44H,23-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,32-20-/t17?,33-,38+,39+/m0/s1.

What are the key properties of [(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11Z)-11-[4-[(E)-2-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaenylidene]-3,5,5-trimethylcyclohexyl] acetate?

[(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11Z)-11-[4-[(E)-2-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaenylidene]-3,5,5-trimethylcyclohexyl] acetate has a molecular weight of 628.81 g/mol, XLogP of 7.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11Z)-11-[4-[(E)-2-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaenylidene]-3,5,5-trimethylcyclohexyl] acetate is sourced from PubChem (CID 11104139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).