4',10'-dihydro-3'H-1',11'-dioxaspiro[cyclohexane-1,2'-tetraphene]-4',10'-dione

• ChemBase ID: 211743
• Molecular Formular: C21H18O4
• Molecular Mass: 334.36522
• Monoisotopic Mass: 334.12050906
• SMILES: c1(=O)oc2c(c3c1cccc3)cc1c(OC3(CC1=O)CCCCC3)c2
• Canonical SMILES: O=C1CC2(CCCCC2)Oc2c1cc1c(c2)oc(=O)c2c1cccc2
• InChI: InChI=1S/C21H18O4/c22-17-12-21(8-4-1-5-9-21)25-19-11-18-15(10-16(17)19)13-6-2-3-7-14(13)20(23)24-18/h2-3,6-7,10-11H,1,4-5,8-9,12H2
• InChIKey: NMYSGIRQVNVACS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4',10'-dihydro-3'H-1',11'-dioxaspiro[cyclohexane-1,2'-tetraphene]-4',10'-dione
• IUPAC Traditional name: 3'H-1',11'-dioxaspiro[cyclohexane-1,2'-tetraphene]-4',10'-dione

Database IDs

• PubChem SID: 164267653
• PubChem CID: 4839021

CALCULATED PROPERTIES

• Acid pKa: 14.610079
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9866848
• LogD (pH = 7.4): 3.9866846
• Log P: 3.9866848
• Molar Refractivity: 92.8492 cm^3
• Polarizability: 37.11108 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds