(1S)-1,3-dihydroxy-2,2-dimethylcyclopropane-1-carbaldehyde

• ChemBase ID: 287309
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: O[C@@]1(C(O)C1(C)C)C=O
• Canonical SMILES: O=C[C@@]1(O)C(C1(C)C)O
• InChI: InChI=1S/C6H10O3/c1-5(2)4(8)6(5,9)3-7/h3-4,8-9H,1-2H3/t4?,6-/m1/s1
• InChIKey: ZSLYPWDYNSFTKL-BAFYGKSASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1,3-dihydroxy-2,2-dimethylcyclopropane-1-carbaldehyde
• IUPAC Traditional name: (1S)-1,3-dihydroxy-2,2-dimethylcyclopropane-1-carbaldehyde
• Synonyms: (S)-2,3-Isopropylideneglyceraldehyde

Database IDs

• CAS Number: 22323-80-4
• PubChem SID: 180672840
• PubChem CID: 45789905

CALCULATED PROPERTIES

• Acid pKa: 11.963658
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.68152094
• LogD (pH = 7.4): -0.6815326
• Log P: -0.6815208
• Molar Refractivity: 30.7487 cm^3
• Polarizability: 12.438887 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%