2',8'-dimethoxy-6',10'-dioxaspiro[cyclohexane-1,11'-tricyclo[7.4.0.03,7]tridecane]-1'(9'),2',4',7'-tetraen-13'-one

• ChemBase ID: 220966
• Molecular Formular: C18H20O5
• Molecular Mass: 316.3484
• Monoisotopic Mass: 316.13107374
• SMILES: c12c(c(c3c(c1OC)cco3)OC)OC1(CC2=O)CCCCC1
• Canonical SMILES: COc1c2OC3(CCCCC3)CC(=O)c2c(c2c1occ2)OC
• InChI: InChI=1S/C18H20O5/c1-20-14-11-6-9-22-15(11)17(21-2)16-13(14)12(19)10-18(23-16)7-4-3-5-8-18/h6,9H,3-5,7-8,10H2,1-2H3
• InChIKey: BRIQYEOXBUCSFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2',8'-dimethoxy-6',10'-dioxaspiro[cyclohexane-1,11'-tricyclo[7.4.0.0^3,^7]tridecane]-1'(9'),2',4',7'-tetraen-13'-one
• IUPAC Traditional name: 2',8'-dimethoxy-6',10'-dioxaspiro[cyclohexane-1,11'-tricyclo[7.4.0.0^3,^7]tridecane]-1'(9'),2',4',7'-tetraen-13'-one

Database IDs

• PubChem SID: 164276876
• PubChem CID: 13300794

CALCULATED PROPERTIES

• Acid pKa: 13.674115
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8783839
• LogD (pH = 7.4): 2.8783836
• Log P: 2.8783839
• Molar Refractivity: 83.7356 cm^3
• Polarizability: 33.760002 Å^3
• Polar Surface Area: 57.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds