[(1S,3S,6R,8R,10R)-8-hydroxy-3-methyl-5-oxo-2,9-dioxatricyclo[4.3.1.03,8]decan-10-yl]methyl benzoate

• ChemBase ID: 306038
• Molecular Formular: C17H18O6
• Molecular Mass: 318.32122
• Monoisotopic Mass: 318.1103383
• SMILES: [C@]12(C[C@H]3C(=O)C[C@]1(C)O[C@@H](O2)[C@H]3COC(=O)c1ccccc1)O
• Canonical SMILES: O=C(c1ccccc1)OC[C@@H]1[C@H]2O[C@@]3([C@](O2)(C[C@H]1C(=O)C3)O)C
• InChI: InChI=1S/C17H18O6/c1-16-8-13(18)11-7-17(16,20)23-15(22-16)12(11)9-21-14(19)10-5-3-2-4-6-10/h2-6,11-12,15,20H,7-9H2,1H3/t11-,12+,15+,16+,17-/m1/s1
• InChIKey: BANPEMKDTXIFRE-JAXWNDFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,3S,6R,8R,10R)-8-hydroxy-3-methyl-5-oxo-2,9-dioxatricyclo[4.3.1.0^3,^8]decan-10-yl]methyl benzoate
• IUPAC Traditional name: [(1S,3S,6R,8R,10R)-8-hydroxy-3-methyl-5-oxo-2,9-dioxatricyclo[4.3.1.0^3,^8]decan-10-yl]methyl benzoate
• Synonyms: Paeoniflorigenone

Database IDs

• CAS Number: 80454-42-8

CALCULATED PROPERTIES

• Acid pKa: 10.876344
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.125051
• LogD (pH = 7.4): 2.124908
• Log P: 2.1250527
• Molar Refractivity: 78.3709 cm^3
• Polarizability: 31.299475 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.0