[4-[18-(4-acetyloxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,3-dimethyl-5-methylidenecyclohexyl] acetate

C44H58O6 — CID 132993915

About [4-[18-(4-acetyloxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,3-dimethyl-5-methylidenecyclohexyl] acetate

[4-[18-(4-acetyloxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,3-dimethyl-5-methylidenecyclohexyl] acetate (PubChem CID 132993915) has the molecular formula C44H58O6 and a molecular weight of 682.94 g/mol. Its IUPAC name is [4-[18-(4-acetyloxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,3-dimethyl-5-methylidenecyclohexyl] acetate.

Molecular Properties

• Compound Name: [4-[18-(4-acetyloxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,3-dimethyl-5-methylidenecyclohexyl] acetate
• PubChem CID: 132993915
• Molecular Formula: C44H58O6
• Molecular Weight: 682.94 g/mol
• Exact Mass: 682.42
• IUPAC Name: [4-[18-(4-acetyloxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,3-dimethyl-5-methylidenecyclohexyl] acetate
• SMILES: C=C1CC(OC(C)=O)CC(C)(C)C1=C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC12OC1(C)CC(OC(C)=O)CC2(C)C
• InChI: InChI=1S/C44H58O6/c1-30(19-15-20-32(3)23-24-39-34(5)25-37(48-35(6)45)26-41(39,8)9)17-13-14-18-31(2)21-16-22-33(4)40(47)29-44-42(10,11)27-38(49-36(7)46)28-43(44,12)50-44/h13-23,37-38H,5,25-29H2,1-4,6-12H3
• InChIKey: FGAMQNGFFIKHJD-UHFFFAOYSA-N
• XLogP: 10.07
• TPSA: 82.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.94
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[18-(4-acetyloxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,3-dimethyl-5-methylidenecyclohexyl] acetate?

The IUPAC name of [4-[18-(4-acetyloxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,3-dimethyl-5-methylidenecyclohexyl] acetate (CID 132993915) is [4-[18-(4-acetyloxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,3-dimethyl-5-methylidenecyclohexyl] acetate.

What is the SMILES notation for [4-[18-(4-acetyloxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,3-dimethyl-5-methylidenecyclohexyl] acetate?

The canonical SMILES for [4-[18-(4-acetyloxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,3-dimethyl-5-methylidenecyclohexyl] acetate is C=C1CC(OC(C)=O)CC(C)(C)C1=C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC12OC1(C)CC(OC(C)=O)CC2(C)C.

What is the InChIKey of [4-[18-(4-acetyloxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,3-dimethyl-5-methylidenecyclohexyl] acetate?

The InChIKey is FGAMQNGFFIKHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58O6/c1-30(19-15-20-32(3)23-24-39-34(5)25-37(48-35(6)45)26-41(39,8)9)17-13-14-18-31(2)21-16-22-33(4)40(47)29-44-42(10,11)27-38(49-36(7)46)28-43(44,12)50-44/h13-23,37-38H,5,25-29H2,1-4,6-12H3.

What are the key properties of [4-[18-(4-acetyloxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,3-dimethyl-5-methylidenecyclohexyl] acetate?

[4-[18-(4-acetyloxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,3-dimethyl-5-methylidenecyclohexyl] acetate has a molecular weight of 682.94 g/mol, XLogP of 10.07, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[18-(4-acetyloxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,3-dimethyl-5-methylidenecyclohexyl] acetate is sourced from PubChem (CID 132993915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).