(1S,2R,6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid

• ChemBase ID: 188909
• Molecular Formular: C12H18O7
• Molecular Mass: 274.26712
• Monoisotopic Mass: 274.10525292
• SMILES: [C@H]12[C@H](C(O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)O)OC(O2)(C)C
• Canonical SMILES: OC(=O)C1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C
• InChI: InChI=1S/C12H18O7/c1-11(2)16-5-6(17-11)8-10(15-7(5)9(13)14)19-12(3,4)18-8/h5-8,10H,1-4H3,(H,13,14)/t5-,6+,7?,8-,10-/m1/s1
• InChIKey: HDDAMQVWECBJLO-YFPSEZNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecane-8-carboxylic acid
• IUPAC Traditional name: (1S,2R,6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecane-8-carboxylic acid

Database IDs

• PubChem SID: 164244819
• PubChem CID: 16397209

CALCULATED PROPERTIES

• Acid pKa: 3.549829
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.1511368
• LogD (pH = 7.4): -2.5673125
• Log P: 0.79258454
• Molar Refractivity: 60.2048 cm^3
• Polarizability: 24.871696 Å^3
• Polar Surface Area: 83.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds