2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene

• ChemBase ID: 148750
• Molecular Formular: C22H28O7
• Molecular Mass: 404.45352
• Monoisotopic Mass: 404.18350324
• SMILES: c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCO2
• Canonical SMILES: O1CCOc2ccccc2OCCOCCOCCOc2c(OCC1)cccc2
• InChI: InChI=1S/C22H28O7/c1-3-7-21-19(5-1)26-15-11-23-9-10-24-12-16-27-20-6-2-4-8-22(20)29-18-14-25-13-17-28-21/h1-8H,9-18H2
• InChIKey: JKCQOMAQPUYHPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.0^9,^1^4]nonacosa-1(29),9,11,13,25,27-hexaene
• IUPAC Traditional name: 2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.0^9,^1^4]nonacosa-1(29),9,11,13,25,27-hexaene
• Synonyms: Dibenzo-21-crown-7; 二苯并-21-冠-7

Database IDs

• CAS Number: 14098-41-0
• MDL Number: MFCD00068646
• Beilstein Number: 1693830
• PubChem SID: 24871348; 162242925
• PubChem CID: 585932

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.8318303
• LogD (pH = 7.4): 2.8318303
• Log P: 2.8318303
• Molar Refractivity: 107.1613 cm^3
• Polarizability: 42.421753 Å^3
• Polar Surface Area: 64.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-106 °C; 103-107 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (GC); 97%
• Grade: purum
• Empirical Formula (Hill Notation): C22H28O7

DETAILS

Sigma Aldrich - 477249

Packaging
1 g in glass bottle