naphthalen-2-yl (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: 188527
• Molecular Formular: C22H24O7
• Molecular Mass: 400.42176
• Monoisotopic Mass: 400.15220311
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)Oc1cc3c(cc1)cccc3)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)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H24O7/c1-21(2)26-15-16(27-21)18-20(29-22(3,4)28-18)25-17(15)19(23)24-14-10-9-12-7-5-6-8-13(12)11-14/h5-11,15-18,20H,1-4H3/t15-,16+,17+,18-,20-/m1/s1
• InChIKey: ZDCHMLLJWMHZBP-ZMIKWESLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalen-2-yl (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: naphthalen-2-yl (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: 164244437
• PubChem CID: 11863736

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.585914
• LogD (pH = 7.4): 3.585914
• Log P: 3.585914
• Molar Refractivity: 101.2017 cm^3
• Polarizability: 41.963875 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