(1S,3R,5S,6R,8R,10R,11S,12S)-3-(furan-3-yl)-8-hydroxy-5-methyl-14-oxo-2,13-dioxatetracyclo[10.2.1.01,5.06,11]pentadecane-10-carboxylic acid

• ChemBase ID: 304775
• Molecular Formular: C19H22O7
• Molecular Mass: 362.37378
• Monoisotopic Mass: 362.13655304
• SMILES: [C@@H]1(C[C@H]([C@@H]2[C@@H](C1)[C@]1([C@]3(C[C@H]2OC3=O)O[C@H](C1)c1cocc1)C)C(=O)O)O
• Canonical SMILES: O[C@H]1C[C@@H](C(=O)O)[C@@H]2[C@@H](C1)[C@]1(C)C[C@@H](O[C@]31C[C@H]2OC3=O)c1cocc1
• InChI: InChI=1S/C19H22O7/c1-18-6-13(9-2-3-24-8-9)26-19(18)7-14(25-17(19)23)15-11(16(21)22)4-10(20)5-12(15)18/h2-3,8,10-15,20H,4-7H2,1H3,(H,21,22)/t10-,11+,12+,13+,14?,15+,18-,19+/m0/s1
• InChIKey: UYALWPKCIMKALF-ZDZIVOGYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R,5S,6R,8R,10R,11S,12S)-3-(furan-3-yl)-8-hydroxy-5-methyl-14-oxo-2,13-dioxatetracyclo[10.2.1.0^1,^5.0^6,^1^1]pentadecane-10-carboxylic acid
• IUPAC Traditional name: (1S,3R,5S,6R,8R,10R,11S,12S)-3-(furan-3-yl)-8-hydroxy-5-methyl-14-oxo-2,13-dioxatetracyclo[10.2.1.0^1,^5.0^6,^1^1]pentadecane-10-carboxylic acid
• Synonyms: Diosbulbin C

Database IDs

• CAS Number: 20086-07-1

CALCULATED PROPERTIES

• Acid pKa: 4.331687
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.25268042
• LogD (pH = 7.4): -1.9974333
• Log P: 0.94226485
• Molar Refractivity: 86.5485 cm^3
• Polarizability: 34.65117 Å^3
• Polar Surface Area: 106.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5