(4aR,6S,7R,8aS)-6-methoxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-ol

• ChemBase ID: 191494
• Molecular Formular: C14H18O5
• Molecular Mass: 266.28972
• Monoisotopic Mass: 266.11542368
• SMILES: O1[C@@H]2[C@H](O[C@@H]([C@@H](C2)O)OC)COC1c1ccccc1
• Canonical SMILES: CO[C@H]1O[C@@H]2COC(O[C@H]2C[C@H]1O)c1ccccc1
• InChI: InChI=1S/C14H18O5/c1-16-14-10(15)7-11-12(19-14)8-17-13(18-11)9-5-3-2-4-6-9/h2-6,10-15H,7-8H2,1H3/t10-,11+,12-,13?,14+/m1/s1
• InChIKey: SGFFREHBBCJPJB-HLYYOIJPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,6S,7R,8aS)-6-methoxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-ol
• IUPAC Traditional name: (4aR,6S,7R,8aS)-6-methoxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-ol

Database IDs

• PubChem SID: 164247404
• PubChem CID: 11043702

CALCULATED PROPERTIES

• Acid pKa: 13.330931
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5659612
• LogD (pH = 7.4): 1.5659608
• Log P: 1.5659612
• Molar Refractivity: 66.4611 cm^3
• Polarizability: 27.028118 Å^3
• Polar Surface Area: 57.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds