Heliotridine, 7,9-di-n-valerate

HCID 43040

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Basic information

CAS: 59532-52-4
Standard SMILES: CCCCC(=O)OCC1=CCN2CC[C@H](OC(=O)CCCC)C12
InChIKey: RNPFYZLWVMKCHI-BUSXIPJBSA-N
Molecular formula: C18H29NO4
Average molar mass: 323.4 g/mol
Monoisotopic mass: 323.20965841

Names & identifiers

Preferred name: Heliotridine, 7,9-di-n-valerate
IUPAC: [(7S)-7-pentanoyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl pentanoate
English name: (1S,7aR)-2,3,5,7a-Tetrahydro-1β-hydroxy-1H-pyrrolizine-7-methanol divalerate
Molecular formula: C18H29NO4
Molecular weight: 323.43

Names & synonyms

7,9-Di-n-valerylheliotridineHELIOTRIDINE, 7,9-DI-n-VALERATE59532-52-4RefChem:347089DTXSID30974942(1S)-7-[(Pentanoyloxy)methyl]-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl pentanoate7-[(Pentanoyloxy)methyl]-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl pentanoate(1S,7aR)-2,3,5,7a-Tetrahydro-1β-hydroxy-1H-pyrrolizine-7-methanol divaleratePentanoic acid, (1S,7aR)-2,3,5,7a-tetrahydro-7-[[(1-oxopentyl)oxy]methyl]-1H-pyrrolizin-1-yl ester

Database identifiers

CAS: 59532-52-4
PubChem CID: 43040
DTXSID: DTXSID30974942

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 55.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 11
Heavy atoms: 23
Formal charge: 0
Complexity: 446

Physicochemical properties

Boiling point: 409.468 · 409.468±45.00 °C(Press: 760.00 Torr)(predicted)
Density: 1.099 · 1.099±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
pka: 7.39 · 7.390±0.70(predicted)

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