6-[(S)-hydroxy(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]naphthalene-2-carboxylic acid

• ChemBase ID: 3142
• Molecular Formular: C26H28O3
• Molecular Mass: 388.49872
• Monoisotopic Mass: 388.20384476
• SMILES: CC1(C)CCC(C)(C)c2c1ccc(c2)[C@@H](O)c1cc2c(cc1)cc(cc2)C(=O)O
• Canonical SMILES: O[C@@H](c1ccc2c(c1)ccc(c2)C(=O)O)c1ccc2c(c1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C26H28O3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15,23,27H,11-12H2,1-4H3,(H,28,29)/t23-/m0/s1
• InChIKey: AYAJZQYENGWICE-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(S)-hydroxy(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]naphthalene-2-carboxylic acid
• IUPAC Traditional name: 6-[(S)-hydroxy(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]naphthalene-2-carboxylic acid
• Synonyms: BMS184394

Database IDs

• PubChem SID: 46506504; 160966586
• PubChem CID: 445575

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9892943
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.7438197
• LogD (pH = 7.4): 3.098404
• Log P: 6.2635827
• Molar Refractivity: 116.3927 cm^3
• Polarizability: 46.094112 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 6.25
• LOG S: -6.42
• Solubility (Water): 1.49e-04 g/l

DETAILS

DrugBank - DB03466

Drug information: experimental