5-methoxy-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane

• ChemBase ID: 133980
• Molecular Formular: C14H16O5
• Molecular Mass: 264.27384
• Monoisotopic Mass: 264.09977361
• SMILES: COC1C2C(O2)C2C(O1)COC(O2)c1ccccc1
• Canonical SMILES: COC1OC2COC(OC2C2C1O2)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
• InChIKey: HQTCRHINASMQOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.0^2,^4]undecane
• IUPAC Traditional name: 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-allopyranoside

Database IDs

• CAS Number: 3150-15-0
• EC Number: 221-582-4
• MDL Number: MFCD00135407
• PubChem SID: 162228257; 24896739
• PubChem CID: 97796

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: 49.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C