7'-(acetyloxy)-3-oxo-3H-2'-oxaspiro[2-benzofuran-1,13'-pentacyclo[12.8.0.03,12.04,9.017,22]docosane]-1'(14'),3'(12'),4',6',8',10',15',17',19',21'-decaen-19'-yl acetate

• ChemBase ID: 156103
• Molecular Formular: C32H20O7
• Molecular Mass: 516.497
• Monoisotopic Mass: 516.12090298
• SMILES: CC(=O)Oc1ccc2c(c1)ccc1c2Oc2c3ccc(cc3ccc2C21c1ccccc1C(=O)O2)OC(=O)C
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)ccc1c2Oc2c3ccc(cc3ccc2C21OC(=O)c1c2cccc1)OC(=O)C
• InChI: InChI=1S/C32H20O7/c1-17(33)36-21-9-11-23-19(15-21)7-13-27-29(23)38-30-24-12-10-22(37-18(2)34)16-20(24)8-14-28(30)32(27)26-6-4-3-5-25(26)31(35)39-32/h3-16H,1-2H3
• InChIKey: CIFWTDOEMTUUAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7'-(acetyloxy)-3-oxo-3H-2'-oxaspiro[2-benzofuran-1,13'-pentacyclo[12.8.0.0^3,^1^2.0^4,^9.0^1^7,^2^2]docosane]-1'(14'),3'(12'),4',6',8',10',15',17',19',21'-decaen-19'-yl acetate
• IUPAC Traditional name: 7'-(acetyloxy)-3-oxo-2'-oxaspiro[2-benzofuran-1,13'-pentacyclo[12.8.0.0^3,^1^2.0^4,^9.0^1^7,^2^2]docosane]-1'(14'),3'(12'),4',6',8',10',15',17',19',21'-decaen-19'-yl acetate
• Synonyms: Naphthofluorescein diacetate

Database IDs

• CAS Number: 77084-71-0
• MDL Number: MFCD00800293
• Beilstein Number: 70529
• PubChem SID: 162250241; 24886082
• PubChem CID: 16218421

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.6809487
• LogD (pH = 7.4): 5.6809487
• Log P: 5.6809487
• Molar Refractivity: 142.4235 cm^3
• Polarizability: 57.057995 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: alcohols: soluble; DMF: soluble; DMSO: soluble
• Melting Point: 250-252 °C(lit.)
• Fluorescence: λex 594 nm; λem 663 nm in 0.1 M Tris pH 9.0 (esterase)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ~95% (TLC)
• Grade: for fluorescence
• Empirical Formula (Hill Notation): C32H20O7