methyl (1S,4S,7S,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-diene-8-carboxylate

• ChemBase ID: 304888
• Molecular Formular: C11H12O5
• Molecular Mass: 224.20998
• Monoisotopic Mass: 224.06847348
• SMILES: [C@H]12[C@@H]3[C@H](OC=C1C(=O)OC)OC[C@@]3(C=C2)O
• Canonical SMILES: COC(=O)C1=CO[C@H]2[C@H]3[C@@H]1C=C[C@@]3(O)CO2
• InChI: InChI=1S/C11H12O5/c1-14-9(12)7-4-15-10-8-6(7)2-3-11(8,13)5-16-10/h2-4,6,8,10,13H,5H2,1H3/t6-,8-,10-,11-/m1/s1
• InChIKey: PYJMOWDBOPKFBI-SSQAQTMGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,4S,7S,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.0^4,^1^1]undeca-5,8-diene-8-carboxylate
• IUPAC Traditional name: methyl (1S,4S,7S,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.0^4,^1^1]undeca-5,8-diene-8-carboxylate
• Synonyms: Garjasmin

Database IDs

• CAS Number: 144868-43-9

CALCULATED PROPERTIES

• Acid pKa: 13.221282
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.019152574
• LogD (pH = 7.4): 0.019151928
• Log P: 0.019152584
• Molar Refractivity: 53.8631 cm^3
• Polarizability: 21.200003 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5