Lunatoic acid A

Base Information

• Chemical Name: Lunatoic acid A
• CAS No.: 65745-48-4
• Molecular Formula: C21H23ClO7
• Molecular Weight: 388.4111
• Nikkaji Number: J18.957J
• Wikidata: Q104397781
• Mol file: 65745-48-4.mol

Synonyms:Lunatoic acid A;65745-48-4;(2S,4S)-2,4-Dimethylhexanoic acid[(7R)-3-[(E)-2-carboxyethenyl]-7,8-dihydro-7-methyl-6,8-dioxo-6H-2-benzopyran-7-yl]ester;Hexanoic acid, 2,4-dimethyl-, (7R)-3-((1E)-2-carboxyethenyl)-7,8-dihydro-7-methyl-6,8-dioxo-6H-2-benzopyran-7-yl ester, (2S,4S)-;Hexanoic acid, 2,4-dimethyl-, 3-(2-carboxyethenyl)-7,8-dihydro-7-methyl-6,8-dioxo-6H-2-benzopyran-7-yl ester, (7R-(3(E),7R*(2S*,4S*)))-

Chemical Property of Lunatoic acid A

Chemical Property:

• Vapor Pressure: 1.42E-12mmHg at 25°C
• Boiling Point: 528.3°Cat760mmHg
• PKA: 4.66±0.10(Predicted)
• Flash Point: 180.4°C
• Density: 1.26g/cm³
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 388.15220310
• Heavy Atom Count: 28
• Complexity: 828

Purity/Quality:

>95% ^*data from raw suppliers

Safty Information:

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MSDS Files:

Useful:

• Canonical SMILES: CCC(C)CC(C)C(=O)OC1(C(=O)C=C2C=C(OC=C2C1=O)C=CC(=O)O)C
• Isomeric SMILES: CC[C@H](C)C[C@H](C)C(=O)O[C@@]1(C(=O)C=C2C=C(OC=C2C1=O)/C=C/C(=O)O)C

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