(1R,7aR)-1-hydroxy-7-({[(2S)-2-hydroxy-3-methoxy-2-(propan-2-yl)butanoyl]oxy}methyl)-4-methyl-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium iodide

• ChemBase ID: 222094
• Molecular Formular: C17H30INO5
• Molecular Mass: 455.32827
• Monoisotopic Mass: 455.11687107
• SMILES: [N+]12([C@H](C(=CC1)COC(=O)[C@@](C(OC)C)(C(C)C)O)[C@@H](CC2)O)C.[I-]
• Canonical SMILES: COC([C@](C(=O)OCC1=CC[N+]2([C@H]1[C@H](O)CC2)C)(C(C)C)O)C.[I-]
• InChI: InChI=1S/C17H30NO5.HI/c1-11(2)17(21,12(3)22-5)16(20)23-10-13-6-8-18(4)9-7-14(19)15(13)18;/h6,11-12,14-15,19,21H,7-10H2,1-5H3;1H/q+1;/p-1/t12?,14-,15-,17+,18?;/m1./s1
• InChIKey: WTCLCBHTZZLAHB-ITHQAUAXSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,7aR)-1-hydroxy-7-({[(2S)-2-hydroxy-3-methoxy-2-(propan-2-yl)butanoyl]oxy}methyl)-4-methyl-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium iodide
• IUPAC Traditional name: (1R,7aR)-1-hydroxy-7-({[(2S)-2-hydroxy-2-isopropyl-3-methoxybutanoyl]oxy}methyl)-4-methyl-2,3,5,7a-tetrahydro-1H-pyrrolizin-4-ium iodide

Database IDs

• PubChem SID: 164278004
• PubChem CID: 52994274

CALCULATED PROPERTIES

• Acid pKa: 11.325835
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.8103127
• LogD (pH = 7.4): -3.8093479
• Log P: -3.8103251
• Molar Refractivity: 98.6073 cm^3
• Polarizability: 34.54185 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Rare Derivatives of Natural Compounds