6'-(dodecanoyloxy)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3'-yl dodecanoate

• ChemBase ID: 102447
• Molecular Formular: C44H56O7
• Molecular Mass: 696.91124
• Monoisotopic Mass: 696.40260413
• SMILES: CCCCCCCCCCCC(=O)Oc1ccc2c(Oc3c(ccc(OC(=O)CCCCCCCCCCC)c3)C32OC(=O)c2c3cccc2)c1
• Canonical SMILES: CCCCCCCCCCCC(=O)Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)OC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C44H56O7/c1-3-5-7-9-11-13-15-17-19-25-41(45)48-33-27-29-37-39(31-33)50-40-32-34(49-42(46)26-20-18-16-14-12-10-8-6-4-2)28-30-38(40)44(37)36-24-22-21-23-35(36)43(47)51-44/h21-24,27-32H,3-20,25-26H2,1-2H3
• InChIKey: MYTRGBGGRICZGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6'-(dodecanoyloxy)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3'-yl dodecanoate
• IUPAC Traditional name: 6'-(dodecanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl dodecanoate
• Synonyms: FLUORESCEIN DILAURATE; Fluorescein dilaurate

Database IDs

• CAS Number: 7308-90-9
• EC Number: 230-764-2
• MDL Number: MFCD00038409
• Beilstein Number: 6034843
• PubChem SID: 162088663; 24870599
• PubChem CID: 81743

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 13.105303
• LogD (pH = 7.4): 13.105303
• Log P: 13.105303
• Molar Refractivity: 201.5949 cm^3
• Polarizability: 78.875 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: ethanol: soluble
• Fluorescence: λex 490 nm; λem 514 nm in 0.1 M Tris pH 8.0 (esterase)

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (HPCE)
• Suitability: suitable for fluorescence
• Empirical Formula (Hill Notation): C44H56O7

DETAILS

Sigma Aldrich - 46943

Application
Suitable as fluorogenic substrate for esterases/lipases