1-(Acetyloxy)-1,2-dihydroobacunoic acid e-lactone

Base Information

• Chemical Name: 1-(Acetyloxy)-1,2-dihydroobacunoic acid e-lactone
• CAS No.: 1063-77-0
• Molecular Formula: C₂₈H₃₄O₉
• Molecular Weight: 514.573
• Hs Code.: 29322090
• UNII: DRM0753K4T
• Wikidata: Q1191572
• Metabolomics Workbench ID: 67876
• ChEMBL ID: CHEMBL4740267
• Mol file: 1063-77-0.mol

Synonyms:nomilin

Chemical Property of 1-(Acetyloxy)-1,2-dihydroobacunoic acid e-lactone

Chemical Property:

• Appearance/Colour: Slightly Off-white solid
• Vapor Pressure: 3.57E-17mmHg at 25°C
• Melting Point: 278-279°
• Refractive Index: 1.574
• Boiling Point: 657.7 °C at 760 mmHg
• Flash Point: 351.6 °C
• PSA: 121.64000
• Density: 1.33 g/cm³
• LogP: 3.69020
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Acetone (Slightly), Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 3
• Exact Mass: 514.22028266
• Heavy Atom Count: 37
• Complexity: 1080

Purity/Quality:

98% ^*data from raw suppliers

Nomilin ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OC1CC(=O)OC(C2C1(C3CCC4(C(OC(=O)C5C4(C3(C(=O)C2)C)O5)C6=COC=C6)C)C)(C)C
• Isomeric SMILES: CC(=O)O[C@H]1CC(=O)OC([C@H]2[C@]1([C@H]3CC[C@]4([C@@H](OC(=O)[C@@H]5[C@@]4([C@@]3(C(=O)C2)C)O5)C6=COC=C6)C)C)(C)C
• Uses: Nomilin is a inducer of phase II detoxifying enzymes.