1-(4-{[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}phenyl)ethan-1-one

• ChemBase ID: 194097
• Molecular Formular: C21H22O7
• Molecular Mass: 386.39518
• Monoisotopic Mass: 386.13655304
• SMILES: [C@H]12OC(OC[C@H]2O[C@H]([C@@H]([C@H]1O)O)Oc1ccc(C(=O)C)cc1)c1ccccc1
• Canonical SMILES: O[C@H]1[C@@H](O[C@H]2[C@H]([C@@H]1O)OC(OC2)c1ccccc1)Oc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C21H22O7/c1-12(22)13-7-9-15(10-8-13)26-21-18(24)17(23)19-16(27-21)11-25-20(28-19)14-5-3-2-4-6-14/h2-10,16-21,23-24H,11H2,1H3/t16-,17-,18-,19-,20?,21-/m1/s1
• InChIKey: CIZPRXSMJHYAPE-UPGRXVQDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}phenyl)ethanone

Database IDs

• PubChem SID: 164250007
• PubChem CID: 16398239

CALCULATED PROPERTIES

• Acid pKa: 12.263424
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.124339
• LogD (pH = 7.4): 2.1243331
• Log P: 2.124339
• Molar Refractivity: 97.4697 cm^3
• Polarizability: 39.127213 Å^3
• Polar Surface Area: 94.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds