(1S,2R,6R,8S,9R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide

• ChemBase ID: 190005
• Molecular Formular: C20H25NO8
• Molecular Mass: 407.4144
• Monoisotopic Mass: 407.15801677
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)Nc1cc3c(OCCO3)cc1)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)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H25NO8/c1-19(2)26-13-14(27-19)16-18(29-20(3,4)28-16)25-15(13)17(22)21-10-5-6-11-12(9-10)24-8-7-23-11/h5-6,9,13-16,18H,7-8H2,1-4H3,(H,21,22)/t13-,14+,15+,16-,18-/m1/s1
• InChIKey: OLTGMPCSJLZDJI-QYXWGXCQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,6R,8S,9R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecane-8-carboxamide
• IUPAC Traditional name: (1S,2R,6R,8S,9R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecane-8-carboxamide

Database IDs

• PubChem SID: 164245915
• PubChem CID: 11874105

CALCULATED PROPERTIES

• Acid pKa: 11.4943
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.7400185
• LogD (pH = 7.4): 1.7399842
• Log P: 1.740019
• Molar Refractivity: 99.4395 cm^3
• Polarizability: 39.369972 Å^3
• Polar Surface Area: 93.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds