(4'R)-10',11'-dimethoxy-5'-azaspiro[cyclohexane-1,2'-tricyclo[6.3.1.04,12]dodecane]-1'(12'),2,5,8',10'-pentaen-4-one; sulfuric acid

• ChemBase ID: 206622
• Molecular Formular: C18H21NO7S
• Molecular Mass: 395.42684
• Monoisotopic Mass: 395.10387302
• SMILES: C12(c3c4[C@@H](C2)NCCc4cc(c3OC)OC)C=CC(=O)C=C1.S(=O)(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.COc1c(OC)cc2c3c1C1(C=CC(=O)C=C1)C[C@H]3NCC2
• InChI: InChI=1S/C18H19NO3.H2O4S/c1-21-14-9-11-5-8-19-13-10-18(6-3-12(20)4-7-18)16(15(11)13)17(14)22-2;1-5(2,3)4/h3-4,6-7,9,13,19H,5,8,10H2,1-2H3;(H2,1,2,3,4)/t13-;/m1./s1
• InChIKey: JTCAHWWRZBIDHA-BTQNPOSSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4'R)-10',11'-dimethoxy-5'-azaspiro[cyclohexane-1,2'-tricyclo[6.3.1.0^4,^1^2]dodecane]-1'(12'),2,5,8',10'-pentaen-4-one; sulfuric acid
• IUPAC Traditional name: (4'R)-10',11'-dimethoxy-5'-azaspiro[cyclohexane-1,2'-tricyclo[6.3.1.0^4,^1^2]dodecane]-1'(12'),2,5,8',10'-pentaen-4-one; sulfuric acid

Database IDs

• PubChem SID: 164262532
• PubChem CID: 52994007

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0240264
• LogD (pH = 7.4): 0.33322474
• Log P: 2.0738404
• Molar Refractivity: 86.9753 cm^3
• Polarizability: 32.621475 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: H2SO4
• Classification: Genuine Natural Compounds