2-{[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy}acetic acid

• ChemBase ID: 188334
• Molecular Formular: C14H22O8
• Molecular Mass: 318.31968
• Monoisotopic Mass: 318.13146766
• SMILES: [C@@H]12[C@@H]3[C@@H](OC(O3)(C)C)[C@H](O[C@@H]1OC(O2)(C)C)COCC(=O)O
• Canonical SMILES: OC(=O)COC[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C
• InChI: InChI=1S/C14H22O8/c1-13(2)19-9-7(5-17-6-8(15)16)18-12-11(10(9)20-13)21-14(3,4)22-12/h7,9-12H,5-6H2,1-4H3,(H,15,16)/t7-,9+,10+,11-,12-/m1/s1
• InChIKey: OFECXDXQSFHKBA-NBIDRCSRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecan-8-yl]methoxy}acetic acid
• IUPAC Traditional name: {[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecan-8-yl]methoxy}acetic acid

Database IDs

• PubChem SID: 164244244
• PubChem CID: 11873747

CALCULATED PROPERTIES

• Acid pKa: 3.3831673
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -1.5102419
• LogD (pH = 7.4): -2.8136892
• Log P: 0.59341985
• Molar Refractivity: 71.1732 cm^3
• Polarizability: 29.259993 Å^3
• Polar Surface Area: 92.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds