Sarranicine
Basic information
- CAS
136173-26-7- Standard SMILES
C/C=C(/CO)C(=O)OC[C@H]1CCN2CC[C@@H](OC(=O)/C(C)=C/C)[C@@H]12- InChIKey
YMUQRQKYYOWGPN-MBQDPZAHSA-N- Molecular formula
- C18H27NO5
- Average molar mass
- 337.4 g/mol
- Monoisotopic mass
- 337.18892296
Overview
sarracin has been reported in Senecio serra with data available.
Names & identifiers
- Preferred name
- Sarranicine
- IUPAC
- [(1S,7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
- English name
- Neosarracine
- Molecular formula
- C18H27NO5
- Molecular weight
- 337.41
Names & synonyms
Sarranicine[(1S,7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate((1S,7R,8R)-7-((E)-2-methylbut-2-enoyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)methyl (Z)-2-(hydroxymethyl)but-2-enoateRefChem:181467YMUQRQKYYOWGPN-VVWDSEOUSA-NSarracin136173-25-6136173-26-7NSC 669379orb1990902AKOS040735940(1R,7S,7AR)-7-((((Z)-2-(hydroxymethyl)but-2-enoyl)oxy)methyl)hexahydro-1H-pyrrolizin-1-yl 2-methylbut-2-enoate
Show more names
Neosarracine2-Butenoic acid, 2-(hydroxymethyl)-, [(1S,7R,7aR)-hexahydro-7-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]-1H-pyrrolizin-1-yl]methyl ester, (2E)-
2-Butenoic acid, 2-(hydroxymethyl)-, (hexahydro-7-((2-methyl-1-oxo-2-butenyl)oxy)-1H-pyrrolizin-1-yl)methyl ester, (1S-(1-alpha(Z),7-alpha(Z)-7a-beta))-T125986
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 76.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 540
Physicochemical properties
- Boiling point
- 457.8 · 457.8±35.0 °C(Predicted)
- Density
- 1.18 · 1.18±0.1 g/cm3(Predicted)
- pka
- 13.59 · 13.59±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…