[2-[2-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)ethynyl]-18-[2-(hydroxymethyl)-1,2-dimethyl-4-oxocyclopentyl]-6,11,15-trimethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenyl] acetate

C44H56O7 — CID 162847927

About [2-[2-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)ethynyl]-18-[2-(hydroxymethyl)-1,2-dimethyl-4-oxocyclopentyl]-6,11,15-trimethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenyl] acetate

[2-[2-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)ethynyl]-18-[2-(hydroxymethyl)-1,2-dimethyl-4-oxocyclopentyl]-6,11,15-trimethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenyl] acetate (PubChem CID 162847927) has the molecular formula C44H56O7 and a molecular weight of 696.93 g/mol. Its IUPAC name is [2-[2-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)ethynyl]-18-[2-(hydroxymethyl)-1,2-dimethyl-4-oxocyclopentyl]-6,11,15-trimethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenyl] acetate.

Molecular Properties

• Compound Name: [2-[2-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)ethynyl]-18-[2-(hydroxymethyl)-1,2-dimethyl-4-oxocyclopentyl]-6,11,15-trimethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenyl] acetate
• PubChem CID: 162847927
• Molecular Formula: C44H56O7
• Molecular Weight: 696.93 g/mol
• Exact Mass: 696.40
• IUPAC Name: [2-[2-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)ethynyl]-18-[2-(hydroxymethyl)-1,2-dimethyl-4-oxocyclopentyl]-6,11,15-trimethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenyl] acetate
• SMILES: CC(=O)OCC(C#CC1=C(C)CC(OC(C)=O)CC1(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(=O)C1(C)CC(=O)CC1(C)CO
• InChI: InChI=1S/C44H56O7/c1-31(17-13-18-33(3)21-24-41(49)44(10)27-38(48)26-43(44,9)30-45)15-11-12-16-32(2)19-14-20-37(29-50-35(5)46)22-23-40-34(4)25-39(51-36(6)47)28-42(40,7)8/h11-21,24,39,45H,25-30H2,1-10H3
• InChIKey: REXIBEVDZUKHNY-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.93
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)ethynyl]-18-[2-(hydroxymethyl)-1,2-dimethyl-4-oxocyclopentyl]-6,11,15-trimethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenyl] acetate?

The IUPAC name of [2-[2-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)ethynyl]-18-[2-(hydroxymethyl)-1,2-dimethyl-4-oxocyclopentyl]-6,11,15-trimethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenyl] acetate (CID 162847927) is [2-[2-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)ethynyl]-18-[2-(hydroxymethyl)-1,2-dimethyl-4-oxocyclopentyl]-6,11,15-trimethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenyl] acetate.

What is the SMILES notation for [2-[2-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)ethynyl]-18-[2-(hydroxymethyl)-1,2-dimethyl-4-oxocyclopentyl]-6,11,15-trimethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenyl] acetate?

The canonical SMILES for [2-[2-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)ethynyl]-18-[2-(hydroxymethyl)-1,2-dimethyl-4-oxocyclopentyl]-6,11,15-trimethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenyl] acetate is CC(=O)OCC(C#CC1=C(C)CC(OC(C)=O)CC1(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(=O)C1(C)CC(=O)CC1(C)CO.

What is the InChIKey of [2-[2-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)ethynyl]-18-[2-(hydroxymethyl)-1,2-dimethyl-4-oxocyclopentyl]-6,11,15-trimethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenyl] acetate?

The InChIKey is REXIBEVDZUKHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56O7/c1-31(17-13-18-33(3)21-24-41(49)44(10)27-38(48)26-43(44,9)30-45)15-11-12-16-32(2)19-14-20-37(29-50-35(5)46)22-23-40-34(4)25-39(51-36(6)47)28-42(40,7)8/h11-21,24,39,45H,25-30H2,1-10H3.

What are the key properties of [2-[2-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)ethynyl]-18-[2-(hydroxymethyl)-1,2-dimethyl-4-oxocyclopentyl]-6,11,15-trimethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenyl] acetate?

[2-[2-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)ethynyl]-18-[2-(hydroxymethyl)-1,2-dimethyl-4-oxocyclopentyl]-6,11,15-trimethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenyl] acetate has a molecular weight of 696.93 g/mol, XLogP of 8.55, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)ethynyl]-18-[2-(hydroxymethyl)-1,2-dimethyl-4-oxocyclopentyl]-6,11,15-trimethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenyl] acetate is sourced from PubChem (CID 162847927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).