1,7-dioxadispiro[4.0.46.25]dodeca-3,9-diene-2,8-dione

• ChemBase ID: 125863
• Molecular Formular: C10H8O4
• Molecular Mass: 192.16812
• Monoisotopic Mass: 192.04225874
• SMILES: O=C1OC2(C=C1)C1(OC(=O)C=C1)CC2
• Canonical SMILES: O=C1C=CC2(O1)CCC12C=CC(=O)O1
• InChI: InChI=1S/C10H8O4/c11-7-1-3-9(13-7)5-6-10(9)4-2-8(12)14-10/h1-4H,5-6H2
• InChIKey: JLUQTCXCAFSSLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-dioxadispiro[4.0.4^6.2^5]dodeca-3,9-diene-2,8-dione
• IUPAC Traditional name: anemonin
• Synonyms: Anemonin

Database IDs

• CAS Number: 508-44-1
• PubChem SID: 162220208
• PubChem CID: 10496
• Chemspider ID: 10064
• Wikipedia Title: Anemonin

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2745752
• LogD (pH = 7.4): 1.2745752
• Log P: 1.2745752
• Molar Refractivity: 47.1864 cm^3
• Polarizability: 18.093113 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: low in water; soluble in chloroform
• Apperance: Colourless, odourless solid
• Melting Point: 158 °C
• Boiling Point: 535.7 °C @ 760mmHg
• Flash Point: 300.7 °C
• Density: 1.45g/cm^3

Safety Information

• LD50: 150 mg·kg^-1 (mouse, i. p.)