[(1S,2R,3R,4R)-4-acetyloxy-3-[(E,3S)-3-acetyloxyoct-1-enyl]-2-[(Z)-6-[butyl(ethoxy)phosphoryl]hex-2-enyl]cyclopentyl] acetate

C31H53O8P — CID 10929963

About [(1S,2R,3R,4R)-4-acetyloxy-3-[(E,3S)-3-acetyloxyoct-1-enyl]-2-[(Z)-6-[butyl(ethoxy)phosphoryl]hex-2-enyl]cyclopentyl] acetate

[(1S,2R,3R,4R)-4-acetyloxy-3-[(E,3S)-3-acetyloxyoct-1-enyl]-2-[(Z)-6-[butyl(ethoxy)phosphoryl]hex-2-enyl]cyclopentyl] acetate (PubChem CID 10929963) has the molecular formula C31H53O8P and a molecular weight of 584.73 g/mol. Its IUPAC name is [(1S,2R,3R,4R)-4-acetyloxy-3-[(E,3S)-3-acetyloxyoct-1-enyl]-2-[(Z)-6-[butyl(ethoxy)phosphoryl]hex-2-enyl]cyclopentyl] acetate.

Molecular Properties

• Compound Name: [(1S,2R,3R,4R)-4-acetyloxy-3-[(E,3S)-3-acetyloxyoct-1-enyl]-2-[(Z)-6-[butyl(ethoxy)phosphoryl]hex-2-enyl]cyclopentyl] acetate
• PubChem CID: 10929963
• Molecular Formula: C31H53O8P
• Molecular Weight: 584.73 g/mol
• Exact Mass: 584.35
• IUPAC Name: [(1S,2R,3R,4R)-4-acetyloxy-3-[(E,3S)-3-acetyloxyoct-1-enyl]-2-[(Z)-6-[butyl(ethoxy)phosphoryl]hex-2-enyl]cyclopentyl] acetate
• SMILES: CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCP(=O)(CCCC)OCC)[C@@H](OC(C)=O)C[C@H]1OC(C)=O)OC(C)=O
• InChI: InChI=1S/C31H53O8P/c1-7-10-14-17-27(37-24(4)32)19-20-29-28(30(38-25(5)33)23-31(29)39-26(6)34)18-15-12-13-16-22-40(35,36-9-3)21-11-8-2/h12,15,19-20,27-31H,7-11,13-14,16-18,21-23H2,1-6H3/b15-12-,20-19+/t27-,28+,29+,30-,31+,40?/m0/s1
• InChIKey: DQRPUXLQHCKTFD-QCKOZEGRSA-N
• XLogP: 7.40
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.73
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4R)-4-acetyloxy-3-[(E,3S)-3-acetyloxyoct-1-enyl]-2-[(Z)-6-[butyl(ethoxy)phosphoryl]hex-2-enyl]cyclopentyl] acetate?

The IUPAC name of [(1S,2R,3R,4R)-4-acetyloxy-3-[(E,3S)-3-acetyloxyoct-1-enyl]-2-[(Z)-6-[butyl(ethoxy)phosphoryl]hex-2-enyl]cyclopentyl] acetate (CID 10929963) is [(1S,2R,3R,4R)-4-acetyloxy-3-[(E,3S)-3-acetyloxyoct-1-enyl]-2-[(Z)-6-[butyl(ethoxy)phosphoryl]hex-2-enyl]cyclopentyl] acetate.

What is the SMILES notation for [(1S,2R,3R,4R)-4-acetyloxy-3-[(E,3S)-3-acetyloxyoct-1-enyl]-2-[(Z)-6-[butyl(ethoxy)phosphoryl]hex-2-enyl]cyclopentyl] acetate?

The canonical SMILES for [(1S,2R,3R,4R)-4-acetyloxy-3-[(E,3S)-3-acetyloxyoct-1-enyl]-2-[(Z)-6-[butyl(ethoxy)phosphoryl]hex-2-enyl]cyclopentyl] acetate is CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCP(=O)(CCCC)OCC)[C@@H](OC(C)=O)C[C@H]1OC(C)=O)OC(C)=O.

What is the InChIKey of [(1S,2R,3R,4R)-4-acetyloxy-3-[(E,3S)-3-acetyloxyoct-1-enyl]-2-[(Z)-6-[butyl(ethoxy)phosphoryl]hex-2-enyl]cyclopentyl] acetate?

The InChIKey is DQRPUXLQHCKTFD-QCKOZEGRSA-N. The full InChI is InChI=1S/C31H53O8P/c1-7-10-14-17-27(37-24(4)32)19-20-29-28(30(38-25(5)33)23-31(29)39-26(6)34)18-15-12-13-16-22-40(35,36-9-3)21-11-8-2/h12,15,19-20,27-31H,7-11,13-14,16-18,21-23H2,1-6H3/b15-12-,20-19+/t27-,28+,29+,30-,31+,40?/m0/s1.

What are the key properties of [(1S,2R,3R,4R)-4-acetyloxy-3-[(E,3S)-3-acetyloxyoct-1-enyl]-2-[(Z)-6-[butyl(ethoxy)phosphoryl]hex-2-enyl]cyclopentyl] acetate?

[(1S,2R,3R,4R)-4-acetyloxy-3-[(E,3S)-3-acetyloxyoct-1-enyl]-2-[(Z)-6-[butyl(ethoxy)phosphoryl]hex-2-enyl]cyclopentyl] acetate has a molecular weight of 584.73 g/mol, XLogP of 7.40, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3R,4R)-4-acetyloxy-3-[(E,3S)-3-acetyloxyoct-1-enyl]-2-[(Z)-6-[butyl(ethoxy)phosphoryl]hex-2-enyl]cyclopentyl] acetate is sourced from PubChem (CID 10929963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).