4,7-dimethyl-3,11-dioxatetracyclo[8.7.0.02,6.012,17]heptadeca-2(6),4,7,9,12,14,16-heptaen-1-ylium perchlorate

• ChemBase ID: 201123
• Molecular Formular: C17H13ClO6
• Molecular Mass: 348.73452
• Monoisotopic Mass: 348.04006582
• SMILES: c12[C+]3C(=CC=C(c1cc(o2)C)C)Oc1c3cccc1.[Cl](=O)(=O)(=O)[O-]
• Canonical SMILES: [O-][Cl](=O)(=O)=O.Cc1cc2c(o1)[C+]1C(=CC=C2C)Oc2c1cccc2
• InChI: InChI=1S/C17H13O2.ClHO4/c1-10-7-8-15-16(17-13(10)9-11(2)18-17)12-5-3-4-6-14(12)19-15;2-1(3,4)5/h3-9H,1-2H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: KVWUBMWHDIOIFP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethyl-3,11-dioxatetracyclo[8.7.0.0^2,^6.0^1^2,^1^7]heptadeca-2(6),4,7,9,12,14,16-heptaen-1-ylium perchlorate
• IUPAC Traditional name: 4,7-dimethyl-3,11-dioxatetracyclo[8.7.0.0^2,^6.0^1^2,^1^7]heptadeca-2(6),4,7,9,12,14,16-heptaen-1-ylium perchlorate

Database IDs

• PubChem SID: 164257033
• PubChem CID: 2751447

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.7863634
• LogD (pH = 7.4): 0.7863634
• Log P: 0.7863634
• Molar Refractivity: 74.6018 cm^3
• Polarizability: 32.008793 Å^3
• Polar Surface Area: 26.28 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: ClO4-
• Classification: Derivatives & analogs of Natural Compounds