[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-chloro-2-oxoacetyl)oxy-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] 2-chloro-2-oxoacetate

C44H50Cl2O8 — CID 101208649

About [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-chloro-2-oxoacetyl)oxy-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] 2-chloro-2-oxoacetate

[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-chloro-2-oxoacetyl)oxy-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] 2-chloro-2-oxoacetate (PubChem CID 101208649) has the molecular formula C44H50Cl2O8 and a molecular weight of 777.78 g/mol. Its IUPAC name is [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-chloro-2-oxoacetyl)oxy-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] 2-chloro-2-oxoacetate.

Molecular Properties

• Compound Name: [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-chloro-2-oxoacetyl)oxy-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] 2-chloro-2-oxoacetate
• PubChem CID: 101208649
• Molecular Formula: C44H50Cl2O8
• Molecular Weight: 777.78 g/mol
• Exact Mass: 776.29
• IUPAC Name: [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-chloro-2-oxoacetyl)oxy-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] 2-chloro-2-oxoacetate
• 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)C(=O)Cl)CC2(C)C)C(C)(C)CC(OC(=O)C(=O)Cl)C1=O
• InChI: InChI=1S/C44H50Cl2O8/c1-27(17-13-19-29(3)21-23-33-31(5)37(47)35(25-43(33,7)8)53-41(51)39(45)49)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(48)36(26-44(34,9)10)54-42(52)40(46)50/h11-24,35-36H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+
• InChIKey: COYZWHZUBXZFSA-QISQUURKSA-N
• XLogP: 9.54
• TPSA: 120.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.78
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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-(2-chloro-2-oxoacetyl)oxy-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] 2-chloro-2-oxoacetate?

The IUPAC name of [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-chloro-2-oxoacetyl)oxy-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] 2-chloro-2-oxoacetate (CID 101208649) is [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-chloro-2-oxoacetyl)oxy-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] 2-chloro-2-oxoacetate.

What is the SMILES notation for [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-chloro-2-oxoacetyl)oxy-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] 2-chloro-2-oxoacetate?

The canonical SMILES for [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-chloro-2-oxoacetyl)oxy-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] 2-chloro-2-oxoacetate 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)C(=O)Cl)CC2(C)C)C(C)(C)CC(OC(=O)C(=O)Cl)C1=O.

What is the InChIKey of [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-chloro-2-oxoacetyl)oxy-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] 2-chloro-2-oxoacetate?

The InChIKey is COYZWHZUBXZFSA-QISQUURKSA-N. The full InChI is InChI=1S/C44H50Cl2O8/c1-27(17-13-19-29(3)21-23-33-31(5)37(47)35(25-43(33,7)8)53-41(51)39(45)49)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(48)36(26-44(34,9)10)54-42(52)40(46)50/h11-24,35-36H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+.

What are the key properties of [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-chloro-2-oxoacetyl)oxy-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] 2-chloro-2-oxoacetate?

[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-chloro-2-oxoacetyl)oxy-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] 2-chloro-2-oxoacetate has a molecular weight of 777.78 g/mol, XLogP of 9.54, 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-(2-chloro-2-oxoacetyl)oxy-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] 2-chloro-2-oxoacetate is sourced from PubChem (CID 101208649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).