2-(methoxycarbonyl)phenyl (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate

• ChemBase ID: 187132
• Molecular Formular: C20H24O9
• Molecular Mass: 408.39916
• Monoisotopic Mass: 408.14203235
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)Oc1c(C(=O)OC)cccc1)OC(O2)(C)C
• Canonical SMILES: COC(=O)c1ccccc1OC(=O)[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C
• InChI: InChI=1S/C20H24O9/c1-19(2)26-12-13(27-19)15-18(29-20(3,4)28-15)25-14(12)17(22)24-11-9-7-6-8-10(11)16(21)23-5/h6-9,12-15,18H,1-5H3/t12-,13+,14+,15-,18-/m1/s1
• InChIKey: AFMUCRKXGOPAKJ-SUKQMUEJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxycarbonyl)phenyl (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecane-8-carboxylate
• IUPAC Traditional name: 2-(methoxycarbonyl)phenyl (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecane-8-carboxylate

Database IDs

• PubChem SID: 164243042
• PubChem CID: 11863737

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.599914
• LogD (pH = 7.4): 2.599914
• Log P: 2.599914
• Molar Refractivity: 96.7768 cm^3
• Polarizability: 39.05232 Å^3
• Polar Surface Area: 98.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds