(4aR,6S,7R,8R,8aS)-2,2-dimethyl-6-phenoxy-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-7,8-diol

• ChemBase ID: 193889
• Molecular Formular: C15H20O6
• Molecular Mass: 296.3157
• Monoisotopic Mass: 296.12598836
• SMILES: [C@H]12[C@@H]([C@H]([C@@H](O[C@@H]1COC(O2)(C)C)Oc1ccccc1)O)O
• Canonical SMILES: O[C@H]1[C@@H](O[C@H]2[C@H]([C@@H]1O)OC(OC2)(C)C)Oc1ccccc1
• InChI: InChI=1S/C15H20O6/c1-15(2)18-8-10-13(21-15)11(16)12(17)14(20-10)19-9-6-4-3-5-7-9/h3-7,10-14,16-17H,8H2,1-2H3/t10-,11-,12-,13-,14-/m1/s1
• InChIKey: XKYCHELBERAAIC-DHGKCCLASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,6S,7R,8R,8aS)-2,2-dimethyl-6-phenoxy-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-7,8-diol
• IUPAC Traditional name: (4aR,6S,7R,8R,8aS)-2,2-dimethyl-6-phenoxy-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

Database IDs

• PubChem SID: 164249799
• PubChem CID: 7082535

CALCULATED PROPERTIES

• Acid pKa: 12.263504
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1040369
• LogD (pH = 7.4): 1.1040311
• Log P: 1.104037
• Molar Refractivity: 72.3903 cm^3
• Polarizability: 29.513523 Å^3
• Polar Surface Area: 77.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds