(3aR,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-2H-1,3-benzodioxole-5-carboxylic acid

• ChemBase ID: 304793
• Molecular Formular: C10H14O5
• Molecular Mass: 214.21516
• Monoisotopic Mass: 214.08412355
• SMILES: C1[C@H]([C@H]2[C@@H](C=C1C(=O)O)OC(O2)(C)C)O
• Canonical SMILES: O[C@@H]1CC(=C[C@@H]2[C@H]1OC(O2)(C)C)C(=O)O
• InChI: InChI=1S/C10H14O5/c1-10(2)14-7-4-5(9(12)13)3-6(11)8(7)15-10/h4,6-8,11H,3H2,1-2H3,(H,12,13)/t6-,7-,8+/m1/s1
• InChIKey: PILATNHSTHZMCA-PRJMDXOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-2H-1,3-benzodioxole-5-carboxylic acid
• IUPAC Traditional name: (3aR,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid
• Synonyms: 3,4-O-Isopropylidene shikimic acid

Database IDs

• CAS Number: 183075-03-8

CALCULATED PROPERTIES

• Acid pKa: 4.2563677
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2031404
• LogD (pH = 7.4): -2.9319727
• Log P: 0.062350538
• Molar Refractivity: 51.1673 cm^3
• Polarizability: 20.099522 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 97.0