2,3,5,6,8,9-hexahydro-1,4,7,10-benzotetraoxacyclododecine

• ChemBase ID: 75100
• Molecular Formular: C12H16O4
• Molecular Mass: 224.25304
• Monoisotopic Mass: 224.10485899
• SMILES: O1c2c(cccc2)OCCOCCOCC1
• Canonical SMILES: C1OCCOCCOc2c(OC1)cccc2
• InChI: InChI=1S/C12H16O4/c1-2-4-12-11(3-1)15-9-7-13-5-6-14-8-10-16-12/h1-4H,5-10H2
• InChIKey: OAJNZFCPJVBYHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6,8,9-hexahydro-1,4,7,10-benzotetraoxacyclododecine
• IUPAC Traditional name: 2,3,5,6,8,9-hexahydro-1,4,7,10-benzotetraoxacyclododecine
• Synonyms: Benzo-12-crown-4-ether; 2,3,5,6,8,9-hexahydrobenzo[b][1,4,7,10]tetraoxacyclododecine

Database IDs

• CAS Number: 14174-08-4
• MDL Number: MFCD00059934
• PubChem SID: 162040018
• PubChem CID: 586075

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3924273
• LogD (pH = 7.4): 1.3924273
• Log P: 1.3924273
• Molar Refractivity: 59.1024 cm^3
• Polarizability: 23.404833 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true