[(1R,3S,6S)-6-[(3E,5E,7E,9E,11E,13E,15E)-18-[(2R,4S)-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] (E)-hexadec-2-enoate

C56H84O6 — CID 163110272

About [(1R,3S,6S)-6-[(3E,5E,7E,9E,11E,13E,15E)-18-[(2R,4S)-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] (E)-hexadec-2-enoate

[(1R,3S,6S)-6-[(3E,5E,7E,9E,11E,13E,15E)-18-[(2R,4S)-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] (E)-hexadec-2-enoate (PubChem CID 163110272) has the molecular formula C56H84O6 and a molecular weight of 853.28 g/mol. Its IUPAC name is [(1R,3S,6S)-6-[(3E,5E,7E,9E,11E,13E,15E)-18-[(2R,4S)-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] (E)-hexadec-2-enoate.

Molecular Properties

• Compound Name: [(1R,3S,6S)-6-[(3E,5E,7E,9E,11E,13E,15E)-18-[(2R,4S)-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] (E)-hexadec-2-enoate
• PubChem CID: 163110272
• Molecular Formula: C56H84O6
• Molecular Weight: 853.28 g/mol
• Exact Mass: 852.63
• IUPAC Name: [(1R,3S,6S)-6-[(3E,5E,7E,9E,11E,13E,15E)-18-[(2R,4S)-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] (E)-hexadec-2-enoate
• SMILES: CCCCCCCCCCCCC/C=C/C(=O)O[C@H]1CC(C)(C)[C@]2(CC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=C=C3C(C)(C)C[C@H](O)C[C@@]3(C)O)O[C@]2(C)C1
• InChI: InChI=1S/C56H84O6/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-35-51(59)61-48-40-53(8,9)56(55(11,41-48)62-56)42-49(58)46(5)34-28-33-44(3)30-26-25-29-43(2)31-27-32-45(4)36-37-50-52(6,7)38-47(57)39-54(50,10)60/h24-36,47-48,57,60H,12-23,38-42H2,1-11H3/b26-25+,31-27+,33-28+,35-24+,43-29+,44-30+,45-32+,46-34+/t37?,47-,48-,54+,55+,56-/m0/s1
• InChIKey: JVTABSDBBRDWTJ-NWOWIDEVSA-N
• XLogP: 13.93
• TPSA: 96.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.28
LogP ≤ 5	13.93
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 [(1R,3S,6S)-6-[(3E,5E,7E,9E,11E,13E,15E)-18-[(2R,4S)-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] (E)-hexadec-2-enoate?

The IUPAC name of [(1R,3S,6S)-6-[(3E,5E,7E,9E,11E,13E,15E)-18-[(2R,4S)-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] (E)-hexadec-2-enoate (CID 163110272) is [(1R,3S,6S)-6-[(3E,5E,7E,9E,11E,13E,15E)-18-[(2R,4S)-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] (E)-hexadec-2-enoate.

What is the SMILES notation for [(1R,3S,6S)-6-[(3E,5E,7E,9E,11E,13E,15E)-18-[(2R,4S)-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] (E)-hexadec-2-enoate?

The canonical SMILES for [(1R,3S,6S)-6-[(3E,5E,7E,9E,11E,13E,15E)-18-[(2R,4S)-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] (E)-hexadec-2-enoate is CCCCCCCCCCCCC/C=C/C(=O)O[C@H]1CC(C)(C)[C@]2(CC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=C=C3C(C)(C)C[C@H](O)C[C@@]3(C)O)O[C@]2(C)C1.

What is the InChIKey of [(1R,3S,6S)-6-[(3E,5E,7E,9E,11E,13E,15E)-18-[(2R,4S)-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] (E)-hexadec-2-enoate?

The InChIKey is JVTABSDBBRDWTJ-NWOWIDEVSA-N. The full InChI is InChI=1S/C56H84O6/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-35-51(59)61-48-40-53(8,9)56(55(11,41-48)62-56)42-49(58)46(5)34-28-33-44(3)30-26-25-29-43(2)31-27-32-45(4)36-37-50-52(6,7)38-47(57)39-54(50,10)60/h24-36,47-48,57,60H,12-23,38-42H2,1-11H3/b26-25+,31-27+,33-28+,35-24+,43-29+,44-30+,45-32+,46-34+/t37?,47-,48-,54+,55+,56-/m0/s1.

What are the key properties of [(1R,3S,6S)-6-[(3E,5E,7E,9E,11E,13E,15E)-18-[(2R,4S)-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] (E)-hexadec-2-enoate?

[(1R,3S,6S)-6-[(3E,5E,7E,9E,11E,13E,15E)-18-[(2R,4S)-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] (E)-hexadec-2-enoate has a molecular weight of 853.28 g/mol, XLogP of 13.93, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,6S)-6-[(3E,5E,7E,9E,11E,13E,15E)-18-[(2R,4S)-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] (E)-hexadec-2-enoate is sourced from PubChem (CID 163110272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).