(1R,4aS,8aS)-1-(2H-1,3-benzodioxol-5-yl)-2-(furan-2-carbonyl)-decahydroisoquinolin-4a-ol

• ChemBase ID: 200384
• Molecular Formular: C21H23NO5
• Molecular Mass: 369.41102
• Monoisotopic Mass: 369.15762284
• SMILES: N1(C(=O)c2occc2)[C@@H](c2cc3c(OCO3)cc2)[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H]([C@@H]1c1ccc3c(c1)OCO3)CCCC2)O)c1ccco1
• InChI: InChI=1S/C21H23NO5/c23-20(17-5-3-11-25-17)22-10-9-21(24)8-2-1-4-15(21)19(22)14-6-7-16-18(12-14)27-13-26-16/h3,5-7,11-12,15,19,24H,1-2,4,8-10,13H2/t15-,19-,21-/m0/s1
• InChIKey: LVUOKRPGTOQAIM-ZRCAFCQKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4aS,8aS)-1-(2H-1,3-benzodioxol-5-yl)-2-(furan-2-carbonyl)-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (1R,4aS,8aS)-1-(2H-1,3-benzodioxol-5-yl)-2-(furan-2-carbonyl)-octahydroisoquinolin-4a-ol

Database IDs

• PubChem SID: 164256294
• PubChem CID: 11875315

CALCULATED PROPERTIES

• Acid pKa: 14.449717
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3202834
• LogD (pH = 7.4): 2.3202834
• Log P: 2.3202834
• Molar Refractivity: 97.4721 cm^3
• Polarizability: 37.86447 Å^3
• Polar Surface Area: 72.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds