4,7,15-trimethyl-3,11-dioxatetracyclo[8.7.0.02,6.012,17]heptadeca-2(6),4,7,9,12,14,16-heptaen-1-ylium hydrate perchlorate

• ChemBase ID: 188481
• Molecular Formular: C18H17ClO7
• Molecular Mass: 380.77638
• Monoisotopic Mass: 380.06628056
• SMILES: [C+]12c3c(cc(o3)C)C(=CC=C1Oc1c2cc(cc1)C)C.[Cl](=O)(=O)(=O)[O-].O
• Canonical SMILES: [O-][Cl](=O)(=O)=O.Cc1ccc2c(c1)[C+]1C(=CC=C(c3c1oc(c3)C)C)O2.O
• InChI: InChI=1S/C18H15O2.ClHO4.H2O/c1-10-4-6-15-14(8-10)17-16(20-15)7-5-11(2)13-9-12(3)19-18(13)17;2-1(3,4)5;/h4-9H,1-3H3;(H,2,3,4,5);1H2/q+1;;/p-1
• InChIKey: TWUQYOFZCUZCNH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7,15-trimethyl-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 hydrate perchlorate
• IUPAC Traditional name: 4,7,15-trimethyl-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 hydrate perchlorate

Database IDs

• PubChem SID: 164244391
• PubChem CID: 52993603

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.2997848
• LogD (pH = 7.4): 1.2997848
• Log P: 1.2997848
• Molar Refractivity: 79.643 cm^3
• Polarizability: 33.76879 Å^3
• Polar Surface Area: 26.28 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: H2O, ClO4-
• Classification: Derivatives & analogs of Natural Compounds