(8aR)-2,2-dimethyl-2H,4H,4aH,8H,8aH-pyrano[3,2-d][1,3]dioxin-8-one

• ChemBase ID: 301651
• Molecular Formular: C9H12O4
• Molecular Mass: 184.18918
• Monoisotopic Mass: 184.07355886
• SMILES: [C@H]12C(COC(O1)(C)C)OC=CC2=O
• Canonical SMILES: O=C1C=COC2[C@H]1OC(C)(C)OC2
• InChI: InChI=1S/C9H12O4/c1-9(2)12-5-7-8(13-9)6(10)3-4-11-7/h3-4,7-8H,5H2,1-2H3/t7?,8-/m0/s1
• InChIKey: GAFDBZPDSHSNKK-MQWKRIRWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8aR)-2,2-dimethyl-2H,4H,4aH,8H,8aH-pyrano[3,2-d][1,3]dioxin-8-one
• IUPAC Traditional name: (8aR)-2,2-dimethyl-4H,4aH,8aH-pyrano[3,2-d][1,3]dioxin-8-one
• Synonyms: (4aR,8aR)-2,2-Dimethyl-4,4a-dihydropyrano[3,2-d][1,3]dioxin-8(8aH)-one; 4,6-O-Isopropylidene-1,5-anhydro-2-deoxy-D-erythro-hex-1-en-3-ulose

Database IDs

• CAS Number: 51450-38-5
• MDL Number: MFCD22989013

CALCULATED PROPERTIES

• Acid pKa: 18.083883
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6802607
• LogD (pH = 7.4): 0.6802607
• Log P: 0.6802607
• Molar Refractivity: 45.2194 cm^3
• Polarizability: 17.832392 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%