(1R,2S,4S,5S,7R)-5-methoxy-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.0^{2,4}]undecane

• ChemBase ID: 105545
• Molecular Formular: C14H16O5
• Molecular Mass: 264.27384
• Monoisotopic Mass: 264.09977361
• SMILES: [C@@H]12[C@H](O2)[C@H](O[C@H]2[C@H]1OC(OC2)c1ccccc1)OC
• Canonical SMILES: CO[C@H]1O[C@@H]2COC(O[C@H]2[C@H]2[C@@H]1O2)c1ccccc1
• InChI: InChI=1S/C14H16O5/c1-15-14-12-11(18-12)10-9(17-14)7-16-13(19-10)8-5-3-2-4-6-8/h2-6,9-14H,7H2,1H3/t9-,10-,11+,12+,13?,14+/m1/s1
• InChIKey: HQTCRHINASMQOA-XRMWQQSCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,4S,5S,7R)-5-methoxy-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.0^{2,4}]undecane
• IUPAC Traditional name: (1R,2S,4S,5S,7R)-5-methoxy-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.0^{2,4}]undecane
• Synonyms: METHYL-2,3-ANHYDRO-4,6-O-BENZYLIDENE-α-D-MANNOPYRANOSIDE PURE

Database IDs

• CAS Number: 3150-16-1
• PubChem SID: 162092691
• PubChem CID: 11076308

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0373702
• LogD (pH = 7.4): 2.0373702
• Log P: 2.0373702
• Molar Refractivity: 64.0481 cm^3
• Polarizability: 26.383327 Å^3
• Polar Surface Area: 46.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-146°C

Safety Information

• Storage Condition: 2-8°C