(3S)-4-methoxy-1-methyl-4-phenylspiro[2.2]pentane-1-carboxylic acid

• ChemBase ID: 182832
• Molecular Formular: C14H16O3
• Molecular Mass: 232.27504
• Monoisotopic Mass: 232.10994437
• SMILES: [C@]12(C(C1)(C(=O)O)C)C(C2)(c1ccccc1)OC
• Canonical SMILES: COC1(C[C@@]21CC2(C)C(=O)O)c1ccccc1
• InChI: InChI=1S/C14H16O3/c1-12(11(15)16)8-13(12)9-14(13,17-2)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,15,16)/t12?,13-,14?/m0/s1
• InChIKey: NEWSMEZTKJNJKD-MOKVOYLWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-4-methoxy-1-methyl-4-phenylspiro[2.2]pentane-1-carboxylic acid
• IUPAC Traditional name: (3S)-4-methoxy-1-methyl-4-phenylspiro[2.2]pentane-1-carboxylic acid

Database IDs

• PubChem SID: 164238742
• PubChem CID: 16395547

CALCULATED PROPERTIES

• Acid pKa: 4.3772254
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1437273
• LogD (pH = 7.4): -0.6090916
• Log P: 2.2963624
• Molar Refractivity: 62.5343 cm^3
• Polarizability: 24.804483 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds