(2R)-4',4'-dimethyl-1'-azaspiro[1,3-dithiolane-2,8'-tetracyclo[8.8.0.02,7.011,16]octadecane]-2'(7'),11',13',15'-tetraen-6'-one

• ChemBase ID: 184651
• Molecular Formular: C21H25NOS2
• Molecular Mass: 371.5593
• Monoisotopic Mass: 371.13775643
• SMILES: C12=C(N3C(CC41SCCS4)c1c(CC3)cccc1)CC(CC2=O)(C)C
• Canonical SMILES: O=C1CC(C)(C)CC2=C1C1(SCCS1)CC1N2CCc2c1cccc2
• InChI: InChI=1S/C21H25NOS2/c1-20(2)11-17-19(18(23)13-20)21(24-9-10-25-21)12-16-15-6-4-3-5-14(15)7-8-22(16)17/h3-6,16H,7-13H2,1-2H3
• InChIKey: QTVLAXQYDPELMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-4',4'-dimethyl-1'-azaspiro[1,3-dithiolane-2,8'-tetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadecane]-2'(7'),11',13',15'-tetraen-6'-one
• IUPAC Traditional name: (2R)-4',4'-dimethyl-1'-azaspiro[1,3-dithiolane-2,8'-tetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadecane]-2'(7'),11',13',15'-tetraen-6'-one

Database IDs

• PubChem SID: 164240561
• PubChem CID: 3699113

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4183662
• LogD (pH = 7.4): 4.446016
• Log P: 4.503296
• Molar Refractivity: 109.4754 cm^3
• Polarizability: 42.066303 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds