9-(2,5-dihydroxyphenyl)-8-oxa-9λ5-phosphatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-9-one

• ChemBase ID: 294004
• Molecular Formular: C18H13O4P
• Molecular Mass: 324.267181
• Monoisotopic Mass: 324.05514553
• SMILES: Oc1ccc(O)c(P2(=O)Oc3ccccc3c3ccccc23)c1
• Canonical SMILES: Oc1ccc(c(c1)P1(=O)Oc2ccccc2c2c1cccc2)O
• InChI: InChI=1S/C18H13O4P/c19-12-9-10-15(20)18(11-12)23(21)17-8-4-2-6-14(17)13-5-1-3-7-16(13)22-23/h1-11,19-20H
• InChIKey: KMRIWYPVRWEWRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2,5-dihydroxyphenyl)-8-oxa-9λ^5-phosphatricyclo[8.4.0.0^2,^7]tetradeca-1(14),2,4,6,10,12-hexaen-9-one
• IUPAC Traditional name: 9-(2,5-dihydroxyphenyl)-8-oxa-9λ^5-phosphatricyclo[8.4.0.0^2,^7]tetradeca-1(14),2,4,6,10,12-hexaen-9-one
• Synonyms: 6-(2,5-Dihydroxyphenyl)-6H-dibenzo[c,e][1,2]oxaphosphinine 6-oxide

Database IDs

• CAS Number: 99208-50-1
• MDL Number: MFCD10566780
• PubChem SID: 180679535
• PubChem CID: 13750322

CALCULATED PROPERTIES

• Acid pKa: 7.981665
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.7439737
• LogD (pH = 7.4): 4.644622
• Log P: 4.7454
• Molar Refractivity: 87.456 cm^3
• Polarizability: 35.244812 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%