[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(furan-2-carbonyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] furan-2-carboxylate

C50H56O8 — CID 25026602

About [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(furan-2-carbonyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] furan-2-carboxylate

[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(furan-2-carbonyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] furan-2-carboxylate (PubChem CID 25026602) has the molecular formula C50H56O8 and a molecular weight of 784.99 g/mol. Its IUPAC name is [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(furan-2-carbonyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] furan-2-carboxylate.

Molecular Properties

• Compound Name: [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(furan-2-carbonyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] furan-2-carboxylate
• PubChem CID: 25026602
• Molecular Formula: C50H56O8
• Molecular Weight: 784.99 g/mol
• Exact Mass: 784.40
• IUPAC Name: [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(furan-2-carbonyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] furan-2-carboxylate
• SMILES: CC1=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(OC(=O)c3ccco3)CC2(C)C)C(C)(C)CC(OC(=O)c2ccco2)C1=O
• InChI: InChI=1S/C50H56O8/c1-33(19-13-21-35(3)25-27-39-37(5)45(51)43(31-49(39,7)8)57-47(53)41-23-15-29-55-41)17-11-12-18-34(2)20-14-22-36(4)26-28-40-38(6)46(52)44(32-50(40,9)10)58-48(54)42-24-16-30-56-42/h11-30,43-44H,31-32H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,33-17+,34-18+,35-21+,36-22+
• InChIKey: BWTQUASALLUMPM-PCNBXVSISA-N
• XLogP: 11.82
• TPSA: 113.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.99
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(furan-2-carbonyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] furan-2-carboxylate?

The IUPAC name of [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(furan-2-carbonyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] furan-2-carboxylate (CID 25026602) is [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(furan-2-carbonyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] furan-2-carboxylate.

What is the SMILES notation for [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(furan-2-carbonyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] furan-2-carboxylate?

The canonical SMILES for [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(furan-2-carbonyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] furan-2-carboxylate is CC1=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(OC(=O)c3ccco3)CC2(C)C)C(C)(C)CC(OC(=O)c2ccco2)C1=O.

What is the InChIKey of [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(furan-2-carbonyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] furan-2-carboxylate?

The InChIKey is BWTQUASALLUMPM-PCNBXVSISA-N. The full InChI is InChI=1S/C50H56O8/c1-33(19-13-21-35(3)25-27-39-37(5)45(51)43(31-49(39,7)8)57-47(53)41-23-15-29-55-41)17-11-12-18-34(2)20-14-22-36(4)26-28-40-38(6)46(52)44(32-50(40,9)10)58-48(54)42-24-16-30-56-42/h11-30,43-44H,31-32H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,33-17+,34-18+,35-21+,36-22+.

What are the key properties of [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(furan-2-carbonyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] furan-2-carboxylate?

[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(furan-2-carbonyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] furan-2-carboxylate has a molecular weight of 784.99 g/mol, XLogP of 11.82, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(furan-2-carbonyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] furan-2-carboxylate is sourced from PubChem (CID 25026602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).