5-[11-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-2,9-dimethylundeca-2,4,6,8,10-pentaenylidene]-3-[2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethenyl]furan-2-one

C37H48O6 — CID 74052452

About 5-[11-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-2,9-dimethylundeca-2,4,6,8,10-pentaenylidene]-3-[2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethenyl]furan-2-one

5-[11-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-2,9-dimethylundeca-2,4,6,8,10-pentaenylidene]-3-[2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethenyl]furan-2-one (PubChem CID 74052452) has the molecular formula C37H48O6 and a molecular weight of 588.79 g/mol. Its IUPAC name is 5-[11-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-2,9-dimethylundeca-2,4,6,8,10-pentaenylidene]-3-[2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethenyl]furan-2-one.

Molecular Properties

• Compound Name: 5-[11-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-2,9-dimethylundeca-2,4,6,8,10-pentaenylidene]-3-[2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethenyl]furan-2-one
• PubChem CID: 74052452
• Molecular Formula: C37H48O6
• Molecular Weight: 588.79 g/mol
• Exact Mass: 588.35
• IUPAC Name: 5-[11-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-2,9-dimethylundeca-2,4,6,8,10-pentaenylidene]-3-[2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethenyl]furan-2-one
• SMILES: CC(C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC=CC=C(C)C=C1C=C(C=CC23OC2(C)CC(O)CC3(C)C)C(=O)O1
• InChI: InChI=1S/C37H48O6/c1-25(15-16-31-33(3,4)21-28(38)23-35(31,7)41)13-11-9-10-12-14-26(2)19-30-20-27(32(40)42-30)17-18-37-34(5,6)22-29(39)24-36(37,8)43-37/h9-15,17-20,28-29,38-39,41H,21-24H2,1-8H3
• InChIKey: GWNBJBMUGIZCIP-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 99.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.79
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 5-[11-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-2,9-dimethylundeca-2,4,6,8,10-pentaenylidene]-3-[2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethenyl]furan-2-one?

The IUPAC name of 5-[11-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-2,9-dimethylundeca-2,4,6,8,10-pentaenylidene]-3-[2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethenyl]furan-2-one (CID 74052452) is 5-[11-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-2,9-dimethylundeca-2,4,6,8,10-pentaenylidene]-3-[2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethenyl]furan-2-one.

What is the SMILES notation for 5-[11-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-2,9-dimethylundeca-2,4,6,8,10-pentaenylidene]-3-[2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethenyl]furan-2-one?

The canonical SMILES for 5-[11-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-2,9-dimethylundeca-2,4,6,8,10-pentaenylidene]-3-[2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethenyl]furan-2-one is CC(C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC=CC=C(C)C=C1C=C(C=CC23OC2(C)CC(O)CC3(C)C)C(=O)O1.

What is the InChIKey of 5-[11-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-2,9-dimethylundeca-2,4,6,8,10-pentaenylidene]-3-[2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethenyl]furan-2-one?

The InChIKey is GWNBJBMUGIZCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48O6/c1-25(15-16-31-33(3,4)21-28(38)23-35(31,7)41)13-11-9-10-12-14-26(2)19-30-20-27(32(40)42-30)17-18-37-34(5,6)22-29(39)24-36(37,8)43-37/h9-15,17-20,28-29,38-39,41H,21-24H2,1-8H3.

What are the key properties of 5-[11-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-2,9-dimethylundeca-2,4,6,8,10-pentaenylidene]-3-[2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethenyl]furan-2-one?

5-[11-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-2,9-dimethylundeca-2,4,6,8,10-pentaenylidene]-3-[2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethenyl]furan-2-one has a molecular weight of 588.79 g/mol, XLogP of 6.64, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[11-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-2,9-dimethylundeca-2,4,6,8,10-pentaenylidene]-3-[2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethenyl]furan-2-one is sourced from PubChem (CID 74052452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).