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: 188148
• Molecular Formular: C18H22O7
• Molecular Mass: 350.36308
• Monoisotopic Mass: 350.13655304
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)Oc1ccccc1)OC(O2)(C)C
• Canonical SMILES: O=C([C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C)Oc1ccccc1
• InChI: InChI=1S/C18H22O7/c1-17(2)22-11-12(23-17)14-16(25-18(3,4)24-14)21-13(11)15(19)20-10-8-6-5-7-9-10/h5-9,11-14,16H,1-4H3/t11-,12+,13+,14-,16-/m1/s1
• InChIKey: AYUOOUUEVWCLKN-WZYWGQKZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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: 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: 164244058
• PubChem CID: 11863735

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.596437
• LogD (pH = 7.4): 2.596437
• Log P: 2.596437
• Molar Refractivity: 84.7515 cm^3
• Polarizability: 34.54821 Å^3
• Polar Surface Area: 72.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds