(1R,2S,4S,7S,9S,12R,14R,16S)-4-(furan-3-yl)-14-hydroxy-2-methyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadecane-6,11-dione

• ChemBase ID: 304896
• Molecular Formular: C19H22O6
• Molecular Mass: 346.37438
• Monoisotopic Mass: 346.14163842
• SMILES: [C@@H]1(C[C@@H]2[C@@H]3[C@@H](C1)[C@]1([C@H](C[C@@H]3OC2=O)C(=O)O[C@@H](C1)c1cocc1)C)O
• Canonical SMILES: O[C@H]1C[C@H]2C(=O)O[C@@H]3[C@H]2[C@@H](C1)[C@]1(C)C[C@H](OC(=O)[C@H]1C3)c1ccoc1
• InChI: InChI=1S/C19H22O6/c1-19-7-15(9-2-3-23-8-9)25-18(22)13(19)6-14-16-11(17(21)24-14)4-10(20)5-12(16)19/h2-3,8,10-16,20H,4-7H2,1H3/t10-,11+,12+,13+,14-,15-,16+,19-/m0/s1
• InChIKey: GFUMUSWDMNZQDZ-HXKCJTCDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,4S,7S,9S,12R,14R,16S)-4-(furan-3-yl)-14-hydroxy-2-methyl-5,10-dioxatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadecane-6,11-dione
• IUPAC Traditional name: (1R,2S,4S,7S,9S,12R,14R,16S)-4-(furan-3-yl)-14-hydroxy-2-methyl-5,10-dioxatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadecane-6,11-dione
• Synonyms: Diosbulbin G

Database IDs

• CAS Number: 67567-15-1

CALCULATED PROPERTIES

• Acid pKa: 15.220367
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2652515
• LogD (pH = 7.4): 1.2652515
• Log P: 1.2652515
• Molar Refractivity: 85.21 cm^3
• Polarizability: 34.147266 Å^3
• Polar Surface Area: 85.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 97.0