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

• ChemBase ID: 155880
• Molecular Formular: C17H12O5
• Molecular Mass: 296.27418
• Monoisotopic Mass: 296.06847348
• SMILES: COc1ccc2c(c1)oc1c2c(=O)oc2c1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c1c2oc2c1ccc(c2)OC
• InChI: InChI=1S/C17H12O5/c1-19-9-3-5-11-13(7-9)21-16-12-6-4-10(20-2)8-14(12)22-17(18)15(11)16/h3-8H,1-2H3
• InChIKey: PXHLPCBBXPHBHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,14-dimethoxy-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-9-one
• IUPAC Traditional name: coumestrol dimethyl ether
• Synonyms: 7,12-Dimethoxy-coumestan; Coumestrol dimethyl ether

Database IDs

• CAS Number: 3172-99-4
• MDL Number: MFCD00189420
• Beilstein Number: 286103
• PubChem SID: 24890247; 162250018
• PubChem CID: 2785731

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6891093
• LogD (pH = 7.4): 2.6891093
• Log P: 2.6891093
• Molar Refractivity: 78.5841 cm^3
• Polarizability: 32.537556 Å^3
• Polar Surface Area: 57.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble
• Fluorescence: λex 325 nm; λem 421 nm in 0.1 M Tris pH 8.0; λex 377 nm; λem 437 nm in 0.1 M Tris pH 8.0 (reaction product, free coumetrol)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥95% (HPLC)
• Suitability: suitable for fluorescence
• Product Line: BioReagent
• Empirical Formula (Hill Notation): C17H12O5