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

• ChemBase ID: 224645
• Molecular Formular: C19H25NO6S
• Molecular Mass: 395.4699
• Monoisotopic Mass: 395.14025853
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)Nc1c(SC)cccc1)OC(O2)(C)C
• Canonical SMILES: CSc1ccccc1NC(=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/C19H25NO6S/c1-18(2)23-12-13(24-18)15-17(26-19(3,4)25-15)22-14(12)16(21)20-10-8-6-7-9-11(10)27-5/h6-9,12-15,17H,1-5H3,(H,20,21)/t12-,13+,14+,15-,17-/m1/s1
• InChIKey: KUGGZXDTDOYROY-RUCLQGLUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280555
• PubChem CID: 46262239

CALCULATED PROPERTIES

• Acid pKa: 11.380074
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.855103
• LogD (pH = 7.4): 2.8550587
• Log P: 2.8551035
• Molar Refractivity: 101.241 cm^3
• Polarizability: 39.8606 Å^3
• Polar Surface Area: 75.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds