(1S,2S,6S,7S,9R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione

• ChemBase ID: 129207
• Molecular Formular: C22H28O6
• Molecular Mass: 388.45412
• Monoisotopic Mass: 388.18858862
• SMILES: O=C1C(=C[C@@H](C)[C@H]2[C@]1([C@H]1C(=O)C(=C([C@@H]3CC(=O)O[C@@H]([C@]13C)C2)C)OC)C)OC
• Canonical SMILES: COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1C(=O)C(=C([C@H]3[C@@]1([C@@H](C2)OC(=O)C3)C)C)OC
• InChI: InChI=1S/C22H28O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15,19H,8-9H2,1-6H3/t10-,12+,13+,15-,19+,21-,22+/m1/s1
• InChIKey: IOSXSVZRTUWBHC-LBTVDEKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,6S,7S,9R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-4,14-diene-3,11,16-trione
• IUPAC Traditional name: quassin
• Synonyms: Quassin; (3aS,6aR,7aS,8S,11aS,11bS,11cS) -1,3a,4,5,6a,7,7a,8,11,11a,11b,11c-dodecahydro-2,10-dimethoxy-3,8,11a,11c- tetramethyldibenzo[de,g]chromene-1,5,11-trione; Quassin

Database IDs

• CAS Number: 76-78-8
• EC Number: 200-985-9
• PubChem SID: 162223504
• PubChem CID: 65571
• CHEMBL: 517016
• Chemspider ID: 59014
• Wikipedia Title: Quassin

CALCULATED PROPERTIES

• Acid pKa: 18.076212
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2352443
• LogD (pH = 7.4): 2.2352443
• Log P: 2.2352443
• Molar Refractivity: 104.2034 cm^3
• Polarizability: 40.1914 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Insoluble in water
• Apperance: Powder; White crystalline substance
• Melting Point: 200-222 °C
• Boiling Point: 586 °C
• Vapor Pressure: 13 mmHg (@25 °C)

Product Information

• Purity: 96.0