1-O-[2-[4-[4-[4-acetyloxy-3-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-acetyloxy-2-(2,4,4-trimethylpentan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate

C55H61ClO13S — CID 176768119

About 1-O-[2-[4-[4-[4-acetyloxy-3-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-acetyloxy-2-(2,4,4-trimethylpentan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate

1-O-[2-[4-[4-[4-acetyloxy-3-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-acetyloxy-2-(2,4,4-trimethylpentan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 176768119) has the molecular formula C55H61ClO13S and a molecular weight of 997.60 g/mol. Its IUPAC name is 1-O-[2-[4-[4-[4-acetyloxy-3-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-acetyloxy-2-(2,4,4-trimethylpentan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-[2-[4-[4-[4-acetyloxy-3-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-acetyloxy-2-(2,4,4-trimethylpentan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate
• PubChem CID: 176768119
• Molecular Formula: C55H61ClO13S
• Molecular Weight: 997.60 g/mol
• Exact Mass: 996.35
• IUPAC Name: 1-O-[2-[4-[4-[4-acetyloxy-3-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-acetyloxy-2-(2,4,4-trimethylpentan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate
• SMILES: CC(=O)Oc1ccc(OC(=O)C2CCC(C(=O)OCCc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(OC(C)=O)c(/C=C/C(=O)c6ccc(Cl)s6)c5)CC4)cc3)CC2)c(C(C)(C)CC(C)(C)C)c1
• InChI: InChI=1S/C55H61ClO13S/c1-33(57)65-43-22-25-47(44(31-43)55(6,7)32-54(3,4)5)69-53(63)39-12-10-36(11-13-39)50(60)64-29-28-35-8-19-41(20-9-35)67-51(61)37-14-16-38(17-15-37)52(62)68-42-21-24-46(66-34(2)58)40(30-42)18-23-45(59)48-26-27-49(56)70-48/h8-9,18-27,30-31,36-39H,10-17,28-29,32H2,1-7H3/b23-18+
• InChIKey: FGZHWXBKJWMNMG-PTGBLXJZSA-N
• XLogP: 11.68
• TPSA: 174.87 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.60
LogP ≤ 5	11.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[4-[4-[4-acetyloxy-3-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-acetyloxy-2-(2,4,4-trimethylpentan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate?

The IUPAC name of 1-O-[2-[4-[4-[4-acetyloxy-3-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-acetyloxy-2-(2,4,4-trimethylpentan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate (CID 176768119) is 1-O-[2-[4-[4-[4-acetyloxy-3-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-acetyloxy-2-(2,4,4-trimethylpentan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate.

What is the SMILES notation for 1-O-[2-[4-[4-[4-acetyloxy-3-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-acetyloxy-2-(2,4,4-trimethylpentan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate?

The canonical SMILES for 1-O-[2-[4-[4-[4-acetyloxy-3-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-acetyloxy-2-(2,4,4-trimethylpentan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate is CC(=O)Oc1ccc(OC(=O)C2CCC(C(=O)OCCc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(OC(C)=O)c(/C=C/C(=O)c6ccc(Cl)s6)c5)CC4)cc3)CC2)c(C(C)(C)CC(C)(C)C)c1.

What is the InChIKey of 1-O-[2-[4-[4-[4-acetyloxy-3-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-acetyloxy-2-(2,4,4-trimethylpentan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate?

The InChIKey is FGZHWXBKJWMNMG-PTGBLXJZSA-N. The full InChI is InChI=1S/C55H61ClO13S/c1-33(57)65-43-22-25-47(44(31-43)55(6,7)32-54(3,4)5)69-53(63)39-12-10-36(11-13-39)50(60)64-29-28-35-8-19-41(20-9-35)67-51(61)37-14-16-38(17-15-37)52(62)68-42-21-24-46(66-34(2)58)40(30-42)18-23-45(59)48-26-27-49(56)70-48/h8-9,18-27,30-31,36-39H,10-17,28-29,32H2,1-7H3/b23-18+.

What are the key properties of 1-O-[2-[4-[4-[4-acetyloxy-3-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-acetyloxy-2-(2,4,4-trimethylpentan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate?

1-O-[2-[4-[4-[4-acetyloxy-3-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-acetyloxy-2-(2,4,4-trimethylpentan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 997.60 g/mol, XLogP of 11.68, 17 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[2-[4-[4-[4-acetyloxy-3-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-acetyloxy-2-(2,4,4-trimethylpentan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 176768119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).