(1S,2S,7S,9S)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,7]tridecane-7,9-diol

• ChemBase ID: 166907
• Molecular Formular: C20H20O7
• Molecular Mass: 372.3686
• Monoisotopic Mass: 372.12090298
• SMILES: O1C(O[C@@H]2[C@](C1)(O[C@@]1([C@H]2OC(OC1)c1ccccc1)O)O)c1ccccc1
• Canonical SMILES: O[C@@]12COC(O[C@H]2[C@H]2[C@](O1)(O)COC(O2)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H20O7/c21-19-11-23-17(13-7-3-1-4-8-13)25-15(19)16-20(22,27-19)12-24-18(26-16)14-9-5-2-6-10-14/h1-10,15-18,21-22H,11-12H2/t15-,16-,17?,18?,19-,20-/m0/s1
• InChIKey: WUBQHQQOSOSTHS-RWVLGTNRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,7S,9S)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.0^2,^7]tridecane-7,9-diol
• IUPAC Traditional name: (1S,2S,7S,9S)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.0^2,^7]tridecane-7,9-diol
• Synonyms: [1(R),4(R)]-5-Hydroxy-1,3:4,6-bis-O-(phenylmethylene)-β-L-sorbofuranose; 1,3:4,6-Di-O-benzylidene-D-threo-2,5-hexodiulose Hydrate

Database IDs

• CAS Number: 80030-25-7
• PubChem SID: 162261040
• PubChem CID: 11068713

CALCULATED PROPERTIES

• Acid pKa: 9.901063
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.382458
• LogD (pH = 7.4): 3.3811078
• Log P: 3.3824751
• Molar Refractivity: 91.5953 cm^3
• Polarizability: 37.219646 Å^3
• Polar Surface Area: 86.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate
• Apperance: White Solid