5-(acetyloxy)-9-oxo-8,17-dioxatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaen-14-yl acetate

• ChemBase ID: 156608
• Molecular Formular: C19H12O7
• Molecular Mass: 352.29438
• Monoisotopic Mass: 352.05830272
• SMILES: CC(=O)Oc1ccc2c(c1)oc1c2c(=O)oc2c1ccc(c2)OC(=O)C
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)oc(=O)c1c2oc2c1ccc(c2)OC(=O)C
• InChI: InChI=1S/C19H12O7/c1-9(20)23-11-3-5-13-15(7-11)25-18-14-6-4-12(24-10(2)21)8-16(14)26-19(22)17(13)18/h3-8H,1-2H3
• InChIKey: AHOLUZZXIVWXQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(acetyloxy)-9-oxo-8,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),2,4,6,11(16),12,14-heptaen-14-yl acetate
• IUPAC Traditional name: coumestrol diacetate
• Synonyms: 7,12-Diacetoxycoumestan; O,O′-Diacetylcoumestrol; Coumestrol diacetate

Database IDs

• CAS Number: 35826-57-4
• MDL Number: MFCD01861499
• Beilstein Number: 346826
• PubChem SID: 24889174; 162250745
• PubChem CID: 250817

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2189739
• LogD (pH = 7.4): 2.2189739
• Log P: 2.2189739
• Molar Refractivity: 87.9225 cm^3
• Polarizability: 36.364906 Å^3
• Polar Surface Area: 92.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble
• Fluorescence: λex 377 nm; λem 437 nm in 0.1 M Tris pH 8.0 (esterase)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95% (HPLC)
• Grade: for fluorescence
• Empirical Formula (Hill Notation): C19H12O7