1-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid

Base Information

• Chemical Name: 1-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid
• CAS No.: 158081-99-3
• Molecular Formula: C28H28 O4
• UNII: Z7354TW4BM
• DSSTox Substance ID: DTXSID7047308
• Nikkaji Number: J622.339G
• Wikidata: Q27076889
• Pharos Ligand ID: 52S19GMNM31M
• ChEMBL ID: CHEMBL51770
• Mol file: 158081-99-3.mol

Synonyms:1-(3-(4-phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid;CP 105,696;CP 105696;CP-105,696;CP-105696;CP105,696;CP105696

Chemical Property of 1-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid

Chemical Property:

• XLogP3: 5.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 428.19875937
• Heavy Atom Count: 32
• Complexity: 627

Purity/Quality:

99%, ^*data from raw suppliers

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Useful:

• Canonical SMILES: C1CCC(C1)(C2=CC3=C(C=C2)C(C(CO3)CC4=CC=C(C=C4)C5=CC=CC=C5)O)C(=O)O
• Isomeric SMILES: C1CCC(C1)(C2=CC3=C(C=C2)[C@@H]([C@H](CO3)CC4=CC=C(C=C4)C5=CC=CC=C5)O)C(=O)O

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