ethyl (2R,6R)-1-hydroxy-8-methyl-3,9,11-trioxatricyclo[4.3.1.12,5]undec-7-ene-7-carboxylate

• ChemBase ID: 181989
• Molecular Formular: C12H16O6
• Molecular Mass: 256.25184
• Monoisotopic Mass: 256.09468823
• SMILES: C1(=C(OC2([C@H]3OC([C@H]1C2)CO3)O)C)C(=O)OCC
• Canonical SMILES: CC1=C([C@@H]2CC(O1)(O)[C@H]1OC2CO1)C(=O)OCC
• InChI: InChI=1S/C12H16O6/c1-3-15-10(13)9-6(2)18-12(14)4-7(9)8-5-16-11(12)17-8/h7-8,11,14H,3-5H2,1-2H3/t7-,8?,11+,12?/m0/s1
• InChIKey: MCZHXNNYIMTKRZ-QTMLNMKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2R,6R)-1-hydroxy-8-methyl-3,9,11-trioxatricyclo[4.3.1.1^2,^5]undec-7-ene-7-carboxylate
• IUPAC Traditional name: ethyl (2R,6R)-1-hydroxy-8-methyl-3,9,11-trioxatricyclo[4.3.1.1^2,^5]undec-7-ene-7-carboxylate

Database IDs

• PubChem SID: 164237899
• PubChem CID: 25088382

CALCULATED PROPERTIES

• Acid pKa: 6.46584
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.39438134
• LogD (pH = 7.4): -0.52398723
• Log P: 0.43874523
• Molar Refractivity: 60.4963 cm^3
• Polarizability: 24.024012 Å^3
• Polar Surface Area: 74.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds