(1R,2R,3S,6R,7S,10S)-2-ethyl-6-methyl-10-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-4-oxa-11-azatricyclo[9.4.1.03,7]hexadecane-5,8,16-trione

• ChemBase ID: 304947
• Molecular Formular: C22H31NO6
• Molecular Mass: 405.48464
• Monoisotopic Mass: 405.21513772
• SMILES: C1CCN2C(=O)[C@H](C1)[C@H]([C@H]1[C@@H](C(=O)C[C@H]2[C@H]2OC(=O)[C@H](C2)C)[C@H](C(=O)O1)C)CC
• Canonical SMILES: CC[C@@H]1[C@H]2CCCCN(C2=O)[C@@H](CC(=O)[C@@H]2[C@H]1OC(=O)[C@@H]2C)[C@@H]1C[C@@H](C(=O)O1)C
• InChI: InChI=1S/C22H31NO6/c1-4-13-14-7-5-6-8-23(20(14)25)15(17-9-11(2)21(26)28-17)10-16(24)18-12(3)22(27)29-19(13)18/h11-15,17-19H,4-10H2,1-3H3/t11-,12+,13+,14+,15-,17-,18+,19-/m0/s1
• InChIKey: CHQGOWAOLJKTQX-YZYTXCSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,3S,6R,7S,10S)-2-ethyl-6-methyl-10-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-4-oxa-11-azatricyclo[9.4.1.0^3,^7]hexadecane-5,8,16-trione
• IUPAC Traditional name: (1R,2R,3S,6R,7S,10S)-2-ethyl-6-methyl-10-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-4-oxa-11-azatricyclo[9.4.1.0^3,^7]hexadecane-5,8,16-trione
• Synonyms: Neotuberostemonone

Database IDs

• CAS Number: 954379-68-1

CALCULATED PROPERTIES

• Acid pKa: 15.985907
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4516616
• LogD (pH = 7.4): 2.4516695
• Log P: 2.4516697
• Molar Refractivity: 102.8562 cm^3
• Polarizability: 41.22843 Å^3
• Polar Surface Area: 89.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder