(1R,2S,4R)-1,5,5-trimethylbicyclo[2.2.1]heptan-2-yl 3-hydroxybenzoate hydrochloride

• ChemBase ID: 205622
• Molecular Formular: C17H23ClO3
• Molecular Mass: 310.81572
• Monoisotopic Mass: 310.13357228
• SMILES: [C@@]12([C@@H](OC(=O)c3cc(O)ccc3)C[C@@H](C(C1)(C)C)C2)C.Cl
• Canonical SMILES: Oc1cccc(c1)C(=O)O[C@H]1C[C@@H]2C[C@]1(C)CC2(C)C.Cl
• InChI: InChI=1S/C17H22O3.ClH/c1-16(2)10-17(3)9-12(16)8-14(17)20-15(19)11-5-4-6-13(18)7-11;/h4-7,12,14,18H,8-10H2,1-3H3;1H/t12-,14-,17+;/m0./s1
• InChIKey: NBPHULQJFIKDOC-DOZSWSKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,4R)-1,5,5-trimethylbicyclo[2.2.1]heptan-2-yl 3-hydroxybenzoate hydrochloride
• IUPAC Traditional name: (1R,2S,4R)-1,5,5-trimethylbicyclo[2.2.1]heptan-2-yl 3-hydroxybenzoate hydrochloride

Database IDs

• PubChem SID: 164261532
• PubChem CID: 52993984

CALCULATED PROPERTIES

• Acid pKa: 9.138059
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.181093
• LogD (pH = 7.4): 4.173379
• Log P: 4.1811924
• Molar Refractivity: 77.1172 cm^3
• Polarizability: 30.46611 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds