(4S)-4-methoxy-2H,4H,6H-furo[3,2-c]pyran-2-one

• ChemBase ID: 176171
• Molecular Formular: C8H8O4
• Molecular Mass: 168.14672
• Monoisotopic Mass: 168.04225874
• SMILES: O1CC=C2C(=CC(=O)O2)[C@H]1OC
• Canonical SMILES: CO[C@H]1OCC=C2C1=CC(=O)O2
• InChI: InChI=1S/C8H8O4/c1-10-8-5-4-7(9)12-6(5)2-3-11-8/h2,4,8H,3H2,1H3/t8-/m0/s1
• InChIKey: VPGCSEQPAOOVGQ-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-methoxy-2H,4H,6H-furo[3,2-c]pyran-2-one
• IUPAC Traditional name: (4S)-4-methoxy-4H,6H-furo[3,2-c]pyran-2-one
• Synonyms: (S)-4-Methoxy-4H-furo[3,2-c]pyran-2(6H)-one; (S)-O-Methyl Patulin; (S)-Patulin Methyl Ether

Database IDs

• CAS Number: 123251-09-2
• PubChem SID: 164232081
• PubChem CID: 14356658

CALCULATED PROPERTIES

• Acid pKa: 18.9988
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.2658815
• LogD (pH = 7.4): 0.2658815
• Log P: 0.2658815
• Molar Refractivity: 41.786 cm^3
• Polarizability: 15.759291 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethyl Acetate
• Apperance: Yellow Solid
• Melting Point: >65°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - P206510

Protected Patulin.