(4S,6S,6aR)-6-(benzyloxy)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxole-4-carbaldehyde

• ChemBase ID: 161630
• Molecular Formular: C15H18O5
• Molecular Mass: 278.30042
• Monoisotopic Mass: 278.11542368
• SMILES: [C@H]1(C2[C@@H]([C@H](O1)OCc1ccccc1)OC(O2)(C)C)C=O
• Canonical SMILES: O=C[C@H]1O[C@@H]([C@@H]2C1OC(O2)(C)C)OCc1ccccc1
• InChI: InChI=1S/C15H18O5/c1-15(2)19-12-11(8-16)18-14(13(12)20-15)17-9-10-6-4-3-5-7-10/h3-8,11-14H,9H2,1-2H3/t11-,12?,13-,14+/m1/s1
• InChIKey: OGBMDKPBMYYRMN-RLAWYHOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,6S,6aR)-6-(benzyloxy)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxole-4-carbaldehyde
• IUPAC Traditional name: (4S,6S,6aR)-6-(benzyloxy)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde
• Synonyms: Phenylmethyl (5S)-3,4-O-(1-Methylethylidene)-D-arabino-pentodialdo-5,2-furanoside; Benzyl 2,3-O-Isopropylidene-α-D-mannopentenofuranoside-6-aldehyde

Database IDs

• CAS Number: 102854-75-1
• PubChem SID: 162255765
• PubChem CID: 46783644

CALCULATED PROPERTIES

• Acid pKa: 11.669152
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9294779
• LogD (pH = 7.4): 1.9294549
• Log P: 1.9294783
• Molar Refractivity: 70.4737 cm^3
• Polarizability: 28.323412 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 77-79°C

Safety Information

• Storage Condition: -20°C Freezer