2-{[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-yl]oxy}acetic acid

• ChemBase ID: 187222
• Molecular Formular: C14H22O8
• Molecular Mass: 318.31968
• Monoisotopic Mass: 318.13146766
• SMILES: [C@H]12[C@H](O[C@@H]([C@@H]1OCC(=O)O)C1OC(OC1)(C)C)OC(O2)(C)C
• Canonical SMILES: OC(=O)CO[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C
• InChI: InChI=1S/C14H22O8/c1-13(2)18-5-7(20-13)9-10(17-6-8(15)16)11-12(19-9)22-14(3,4)21-11/h7,9-12H,5-6H2,1-4H3,(H,15,16)/t7?,9-,10+,11-,12-/m1/s1
• InChIKey: PQJQDUMTNKVEQJ-DDRLPIAMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-yl]oxy}acetic acid
• IUPAC Traditional name: {[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy}acetic acid

Database IDs

• PubChem SID: 164243132
• PubChem CID: 12874919

CALCULATED PROPERTIES

• Acid pKa: 3.6888926
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -1.2161174
• LogD (pH = 7.4): -2.7164943
• 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