[3-hydroxy-4-[(3E,5E,7E,9E,11E)-11-[4-[(E)-2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaenylidene]-3,5,5-trimethylcyclohexyl] acetate

C39H50O7 — CID 6381892

About [3-hydroxy-4-[(3E,5E,7E,9E,11E)-11-[4-[(E)-2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaenylidene]-3,5,5-trimethylcyclohexyl] acetate

[3-hydroxy-4-[(3E,5E,7E,9E,11E)-11-[4-[(E)-2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaenylidene]-3,5,5-trimethylcyclohexyl] acetate (PubChem CID 6381892) has the molecular formula C39H50O7 and a molecular weight of 630.82 g/mol. Its IUPAC name is [3-hydroxy-4-[(3E,5E,7E,9E,11E)-11-[4-[(E)-2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-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: [3-hydroxy-4-[(3E,5E,7E,9E,11E)-11-[4-[(E)-2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaenylidene]-3,5,5-trimethylcyclohexyl] acetate
• PubChem CID: 6381892
• Molecular Formula: C39H50O7
• Molecular Weight: 630.82 g/mol
• Exact Mass: 630.36
• IUPAC Name: [3-hydroxy-4-[(3E,5E,7E,9E,11E)-11-[4-[(E)-2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaenylidene]-3,5,5-trimethylcyclohexyl] acetate
• SMILES: CC(=O)OC1CC(C)(C)C(=C=C/C(C)=C/C=C/C=C/C=C(C)/C=C2\C=C(/C=C/C34OC3(C)CC(O)CC4(C)C)C(=O)O2)C(C)(O)C1
• InChI: InChI=1S/C39H50O7/c1-26(16-17-33-35(4,5)24-32(44-28(3)40)25-37(33,8)43)14-12-10-11-13-15-27(2)20-31-21-29(34(42)45-31)18-19-39-36(6,7)22-30(41)23-38(39,9)46-39/h10-16,18-21,30,32,41,43H,22-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,31-20+
• InChIKey: UYRDHEJRPVSJFM-DITRHHKOSA-N
• XLogP: 7.21
• TPSA: 105.59 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	630.82
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4-[(3E,5E,7E,9E,11E)-11-[4-[(E)-2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-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 [3-hydroxy-4-[(3E,5E,7E,9E,11E)-11-[4-[(E)-2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaenylidene]-3,5,5-trimethylcyclohexyl] acetate (CID 6381892) is [3-hydroxy-4-[(3E,5E,7E,9E,11E)-11-[4-[(E)-2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-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 [3-hydroxy-4-[(3E,5E,7E,9E,11E)-11-[4-[(E)-2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-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 [3-hydroxy-4-[(3E,5E,7E,9E,11E)-11-[4-[(E)-2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaenylidene]-3,5,5-trimethylcyclohexyl] acetate is CC(=O)OC1CC(C)(C)C(=C=C/C(C)=C/C=C/C=C/C=C(C)/C=C2\C=C(/C=C/C34OC3(C)CC(O)CC4(C)C)C(=O)O2)C(C)(O)C1.

What is the InChIKey of [3-hydroxy-4-[(3E,5E,7E,9E,11E)-11-[4-[(E)-2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaenylidene]-3,5,5-trimethylcyclohexyl] acetate?

The InChIKey is UYRDHEJRPVSJFM-DITRHHKOSA-N. The full InChI is InChI=1S/C39H50O7/c1-26(16-17-33-35(4,5)24-32(44-28(3)40)25-37(33,8)43)14-12-10-11-13-15-27(2)20-31-21-29(34(42)45-31)18-19-39-36(6,7)22-30(41)23-38(39,9)46-39/h10-16,18-21,30,32,41,43H,22-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,31-20+.

What are the key properties of [3-hydroxy-4-[(3E,5E,7E,9E,11E)-11-[4-[(E)-2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaenylidene]-3,5,5-trimethylcyclohexyl] acetate?

[3-hydroxy-4-[(3E,5E,7E,9E,11E)-11-[4-[(E)-2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-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 630.82 g/mol, XLogP of 7.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-4-[(3E,5E,7E,9E,11E)-11-[4-[(E)-2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-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 6381892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).