[(1S,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate

• ChemBase ID: 193120
• Molecular Formular: C16H27NO5
• Molecular Mass: 313.38928
• Monoisotopic Mass: 313.18892297
• SMILES: [C@@](C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)([C@H](OC)C)(C(C)C)O
• Canonical SMILES: CO[C@@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](O)CC2)(C(C)C)O)C
• InChI: InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14-,16+/m1/s1
• InChIKey: LMFKRLGHEKVMNT-UJDVCPFMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
• IUPAC Traditional name: heliotron

Database IDs

• PubChem SID: 164249030
• PubChem CID: 906426

CALCULATED PROPERTIES

• Acid pKa: 11.334458
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9392296
• LogD (pH = 7.4): -0.20519148
• Log P: 0.3520115
• Molar Refractivity: 82.6937 cm^3
• Polarizability: 32.76257 Å^3
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds