[6-[18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15,17-octaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl] tetracosa-2,4,6,8,10,12-hexaenoate

C64H90O6 — CID 163115523

About [6-[18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15,17-octaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl] tetracosa-2,4,6,8,10,12-hexaenoate

[6-[18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15,17-octaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl] tetracosa-2,4,6,8,10,12-hexaenoate (PubChem CID 163115523) has the molecular formula C64H90O6 and a molecular weight of 955.42 g/mol. Its IUPAC name is [6-[18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15,17-octaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl] tetracosa-2,4,6,8,10,12-hexaenoate.

Molecular Properties

• Compound Name: [6-[18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15,17-octaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl] tetracosa-2,4,6,8,10,12-hexaenoate
• PubChem CID: 163115523
• Molecular Formula: C64H90O6
• Molecular Weight: 955.42 g/mol
• Exact Mass: 954.67
• IUPAC Name: [6-[18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15,17-octaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl] tetracosa-2,4,6,8,10,12-hexaenoate
• SMILES: CCCCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)OC1CC(C)(C)C2(CC(=O)C(C)=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/C64H90O6/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-43-59(67)69-56-48-61(8,9)64(63(11,49-56)70-64)50-57(66)54(5)42-36-41-52(3)38-34-33-37-51(2)39-35-40-53(4)44-45-58-60(6,7)46-55(65)47-62(58,10)68/h22-44,55-56,65,68H,12-21,46-50H2,1-11H3
• InChIKey: XVIDOPPRNGTXHO-UHFFFAOYSA-N
• XLogP: 15.93
• TPSA: 96.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 27
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.42
LogP ≤ 5	15.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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'}

Frequently Asked Questions

What is the IUPAC name of [6-[18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15,17-octaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl] tetracosa-2,4,6,8,10,12-hexaenoate?

The IUPAC name of [6-[18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15,17-octaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl] tetracosa-2,4,6,8,10,12-hexaenoate (CID 163115523) is [6-[18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15,17-octaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl] tetracosa-2,4,6,8,10,12-hexaenoate.

What is the SMILES notation for [6-[18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15,17-octaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl] tetracosa-2,4,6,8,10,12-hexaenoate?

The canonical SMILES for [6-[18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15,17-octaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl] tetracosa-2,4,6,8,10,12-hexaenoate is CCCCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)OC1CC(C)(C)C2(CC(=O)C(C)=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)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15,17-octaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl] tetracosa-2,4,6,8,10,12-hexaenoate?

The InChIKey is XVIDOPPRNGTXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H90O6/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-43-59(67)69-56-48-61(8,9)64(63(11,49-56)70-64)50-57(66)54(5)42-36-41-52(3)38-34-33-37-51(2)39-35-40-53(4)44-45-58-60(6,7)46-55(65)47-62(58,10)68/h22-44,55-56,65,68H,12-21,46-50H2,1-11H3.

What are the key properties of [6-[18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15,17-octaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl] tetracosa-2,4,6,8,10,12-hexaenoate?

[6-[18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15,17-octaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl] tetracosa-2,4,6,8,10,12-hexaenoate has a molecular weight of 955.42 g/mol, XLogP of 15.93, 27 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)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15,17-octaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl] tetracosa-2,4,6,8,10,12-hexaenoate is sourced from PubChem (CID 163115523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).