4H,4'H,4''H-2,2',2''-spiroter[benzo[d]1,3-dioxa-2-lanthanacyclohexane]-4,4',4''-trione

• ChemBase ID: 110334
• Molecular Formular: C21H12LaO9
• Molecular Mass: 547.22008
• Monoisotopic Mass: 546.95448496
• SMILES: O=C1O[La]23(OC(=O)c4ccccc4O2)(OC(=O)c2ccccc2O3)Oc2ccccc12
• Canonical SMILES: O=C1O[La]23(OC(=O)c4c(O3)cccc4)(OC(=O)c3c(O2)cccc3)Oc2c1cccc2
• InChI: InChI=1S/3C7H6O3.La/c3*8-6-4-2-1-3-5(6)7(9)10;/h3*1-4,8H,(H,9,10);/q;;;+6/p-6
• InChIKey: FJWVRSKDFATPSE-UHFFFAOYSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H,4'H,4''H-2,2',2''-spiroter[benzo[d]1,3-dioxa-2-lanthanacyclohexane]-4,4',4''-trione
• IUPAC Traditional name: 2,2',2''-spiroter[benzo[d]1,3-dioxa-2-lanthanacyclohexane]-4,4',4''-trione
• Synonyms: LANTHANUM SALICYLATE

Database IDs

• CAS Number: 39260-77-0
• PubChem SID: 162095799
• PubChem CID: 11968072

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.5015
• LogD (pH = 7.4): 4.5015
• Log P: 4.5015
• Molar Refractivity: 99.4593 cm^3
• Polarizability: 44.153225 Å^3
• Polar Surface Area: 106.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05214583

MP Biomedicals Rare Chemical collection