15-chloro-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: 181705
• Molecular Formular: C17H12Cl2O6
• Molecular Mass: 383.17958
• Monoisotopic Mass: 382.00109346
• SMILES: [C+]12c3c(cc(o3)C)C(=CC=C1Oc1c2cc(cc1)Cl)C.[Cl](=O)(=O)(=O)[O-]
• Canonical SMILES: [O-][Cl](=O)(=O)=O.Clc1ccc2c(c1)[C+]1C(=CC=C(c3c1oc(c3)C)C)O2
• InChI: InChI=1S/C17H12ClO2.ClHO4/c1-9-3-5-15-16(17-12(9)7-10(2)19-17)13-8-11(18)4-6-14(13)20-15;2-1(3,4)5/h3-8H,1-2H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: BEDQPDUWOFFFGI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-chloro-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: 15-chloro-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: 164237615
• PubChem CID: 2751451

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.3904082
• LogD (pH = 7.4): 1.3904082
• Log P: 1.3904082
• Molar Refractivity: 79.4066 cm^3
• Polarizability: 33.86855 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