[6-[18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3-formyl-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate

C42H54O6 — CID 163035951

About [6-[18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3-formyl-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate

[6-[18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3-formyl-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate (PubChem CID 163035951) has the molecular formula C42H54O6 and a molecular weight of 654.89 g/mol. Its IUPAC name is [6-[18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3-formyl-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate.

Molecular Properties

• Compound Name: [6-[18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3-formyl-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate
• PubChem CID: 163035951
• Molecular Formula: C42H54O6
• Molecular Weight: 654.89 g/mol
• Exact Mass: 654.39
• IUPAC Name: [6-[18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3-formyl-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate
• SMILES: CC(=O)OC1CC(C)(C)C2(C#CC(C=O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C=C3C(C)(C)CC(O)CC3(C)O)OC2(C)C1
• InChI: InChI=1S/C42H54O6/c1-30(17-13-18-32(3)21-22-37-38(5,6)25-35(45)26-40(37,9)46)15-11-12-16-31(2)19-14-20-34(29-43)23-24-42-39(7,8)27-36(47-33(4)44)28-41(42,10)48-42/h11-21,29,35-36,45-46H,25-28H2,1-10H3
• InChIKey: PRMVHLYTIYMENC-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 96.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.89
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3-formyl-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate?

The IUPAC name of [6-[18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3-formyl-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate (CID 163035951) is [6-[18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3-formyl-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate.

What is the SMILES notation for [6-[18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3-formyl-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate?

The canonical SMILES for [6-[18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3-formyl-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate is CC(=O)OC1CC(C)(C)C2(C#CC(C=O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C=C3C(C)(C)CC(O)CC3(C)O)OC2(C)C1.

What is the InChIKey of [6-[18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3-formyl-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate?

The InChIKey is PRMVHLYTIYMENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54O6/c1-30(17-13-18-32(3)21-22-37-38(5,6)25-35(45)26-40(37,9)46)15-11-12-16-31(2)19-14-20-34(29-43)23-24-42-39(7,8)27-36(47-33(4)44)28-41(42,10)48-42/h11-21,29,35-36,45-46H,25-28H2,1-10H3.

What are the key properties of [6-[18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3-formyl-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate?

[6-[18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3-formyl-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate has a molecular weight of 654.89 g/mol, XLogP of 7.92, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3-formyl-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate is sourced from PubChem (CID 163035951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).