[(1R)-3-[(1Z,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-heptanoyloxy-2,5,5-trimethyl-3-oxocyclopenten-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,4-trimethyl-5-oxocyclopent-3-en-1-yl] heptanoate

C52H72O6 — CID 163061006

About [(1R)-3-[(1Z,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-heptanoyloxy-2,5,5-trimethyl-3-oxocyclopenten-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,4-trimethyl-5-oxocyclopent-3-en-1-yl] heptanoate

[(1R)-3-[(1Z,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-heptanoyloxy-2,5,5-trimethyl-3-oxocyclopenten-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,4-trimethyl-5-oxocyclopent-3-en-1-yl] heptanoate (PubChem CID 163061006) has the molecular formula C52H72O6 and a molecular weight of 793.14 g/mol. Its IUPAC name is [(1R)-3-[(1Z,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-heptanoyloxy-2,5,5-trimethyl-3-oxocyclopenten-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,4-trimethyl-5-oxocyclopent-3-en-1-yl] heptanoate.

Molecular Properties

• Compound Name: [(1R)-3-[(1Z,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-heptanoyloxy-2,5,5-trimethyl-3-oxocyclopenten-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,4-trimethyl-5-oxocyclopent-3-en-1-yl] heptanoate
• PubChem CID: 163061006
• Molecular Formula: C52H72O6
• Molecular Weight: 793.14 g/mol
• Exact Mass: 792.53
• IUPAC Name: [(1R)-3-[(1Z,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-heptanoyloxy-2,5,5-trimethyl-3-oxocyclopenten-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,4-trimethyl-5-oxocyclopent-3-en-1-yl] heptanoate
• SMILES: CCCCCCC(=O)O[C@H]1C(=O)C(C)=C(/C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C(=O)[C@H](OC(=O)CCCCCC)C2(C)C)C1(C)C
• InChI: InChI=1S/C52H72O6/c1-13-15-17-19-31-45(53)57-49-47(55)41(7)43(51(49,9)10)35-33-39(5)29-23-27-37(3)25-21-22-26-38(4)28-24-30-40(6)34-36-44-42(8)48(56)50(52(44,11)12)58-46(54)32-20-18-16-14-2/h21-30,33-36,49-50H,13-20,31-32H2,1-12H3/b22-21+,27-23+,28-24+,35-33-,36-34+,37-25+,38-26+,39-29+,40-30+/t49-,50-/m0/s1
• InChIKey: OHWSQSXJBLKDMQ-CRQDQDEISA-N
• XLogP: 13.17
• TPSA: 86.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.14
LogP ≤ 5	13.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-[(1Z,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-heptanoyloxy-2,5,5-trimethyl-3-oxocyclopenten-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,4-trimethyl-5-oxocyclopent-3-en-1-yl] heptanoate?

The IUPAC name of [(1R)-3-[(1Z,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-heptanoyloxy-2,5,5-trimethyl-3-oxocyclopenten-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,4-trimethyl-5-oxocyclopent-3-en-1-yl] heptanoate (CID 163061006) is [(1R)-3-[(1Z,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-heptanoyloxy-2,5,5-trimethyl-3-oxocyclopenten-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,4-trimethyl-5-oxocyclopent-3-en-1-yl] heptanoate.

What is the SMILES notation for [(1R)-3-[(1Z,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-heptanoyloxy-2,5,5-trimethyl-3-oxocyclopenten-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,4-trimethyl-5-oxocyclopent-3-en-1-yl] heptanoate?

The canonical SMILES for [(1R)-3-[(1Z,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-heptanoyloxy-2,5,5-trimethyl-3-oxocyclopenten-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,4-trimethyl-5-oxocyclopent-3-en-1-yl] heptanoate is CCCCCCC(=O)O[C@H]1C(=O)C(C)=C(/C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C(=O)[C@H](OC(=O)CCCCCC)C2(C)C)C1(C)C.

What is the InChIKey of [(1R)-3-[(1Z,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-heptanoyloxy-2,5,5-trimethyl-3-oxocyclopenten-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,4-trimethyl-5-oxocyclopent-3-en-1-yl] heptanoate?

The InChIKey is OHWSQSXJBLKDMQ-CRQDQDEISA-N. The full InChI is InChI=1S/C52H72O6/c1-13-15-17-19-31-45(53)57-49-47(55)41(7)43(51(49,9)10)35-33-39(5)29-23-27-37(3)25-21-22-26-38(4)28-24-30-40(6)34-36-44-42(8)48(56)50(52(44,11)12)58-46(54)32-20-18-16-14-2/h21-30,33-36,49-50H,13-20,31-32H2,1-12H3/b22-21+,27-23+,28-24+,35-33-,36-34+,37-25+,38-26+,39-29+,40-30+/t49-,50-/m0/s1.

What are the key properties of [(1R)-3-[(1Z,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-heptanoyloxy-2,5,5-trimethyl-3-oxocyclopenten-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,4-trimethyl-5-oxocyclopent-3-en-1-yl] heptanoate?

[(1R)-3-[(1Z,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-heptanoyloxy-2,5,5-trimethyl-3-oxocyclopenten-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,4-trimethyl-5-oxocyclopent-3-en-1-yl] heptanoate has a molecular weight of 793.14 g/mol, XLogP of 13.17, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-3-[(1Z,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-heptanoyloxy-2,5,5-trimethyl-3-oxocyclopenten-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,4-trimethyl-5-oxocyclopent-3-en-1-yl] heptanoate is sourced from PubChem (CID 163061006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).