(1R,4R)-1-phenyl-1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylic acid

• ChemBase ID: 205912
• Molecular Formular: C18H16O4
• Molecular Mass: 296.31724
• Monoisotopic Mass: 296.10485899
• SMILES: [C@@]1(c2c([C@H](C(=O)O)CC1)cccc2)(C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)[C@@H]1CC[C@@](c2c1cccc2)(C(=O)O)c1ccccc1
• InChI: InChI=1S/C18H16O4/c19-16(20)14-10-11-18(17(21)22,12-6-2-1-3-7-12)15-9-5-4-8-13(14)15/h1-9,14H,10-11H2,(H,19,20)(H,21,22)/t14-,18-/m1/s1
• InChIKey: LRUSLZFPYBAMCI-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4R)-1-phenyl-1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylic acid
• IUPAC Traditional name: (1R,4R)-1-phenyl-3,4-dihydro-2H-naphthalene-1,4-dicarboxylic acid

Database IDs

• PubChem SID: 164261822
• PubChem CID: 6546336

CALCULATED PROPERTIES

• Acid pKa: 3.816944
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8751068
• LogD (pH = 7.4): -2.5101771
• Log P: 3.5608072
• Molar Refractivity: 80.4955 cm^3
• Polarizability: 31.257978 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Genuine Natural Compounds