(1R,7aS)-1-({[(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoyl]oxy}methyl)-octahydropyrrolizin-4-ium-4-olate

• ChemBase ID: 200538
• Molecular Formular: C15H27NO5
• Molecular Mass: 301.37858
• Monoisotopic Mass: 301.18892297
• SMILES: [N+]12([C@H]([C@H](COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)CC1)CCC2)[O-]
• Canonical SMILES: CC([C@@](C(=O)OC[C@@H]1CC[N+]2([C@H]1CCC2)[O-])([C@@H](O)C)O)C
• InChI: InChI=1S/C15H27NO5/c1-10(2)15(19,11(3)17)14(18)21-9-12-6-8-16(20)7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11-,12-,13-,15-,16?/m0/s1
• InChIKey: DLNWZIVYKQXLTN-UMJYHBPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,7aS)-1-({[(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoyl]oxy}methyl)-octahydropyrrolizin-4-ium-4-olate
• IUPAC Traditional name: (1R,7aS)-1-({[(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoyl]oxy}methyl)-hexahydro-1H-pyrrolizin-4-ium-4-olate

Database IDs

• PubChem SID: 164256448
• PubChem CID: 11875332

CALCULATED PROPERTIES

• Acid pKa: 11.343983
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.21050435
• LogD (pH = 7.4): -0.21047536
• Log P: -0.210425
• Molar Refractivity: 78.1057 cm^3
• Polarizability: 30.640905 Å^3
• Polar Surface Area: 93.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds