Basic information
- CAS
80405-17-0- Standard SMILES
C/C=C(\C)C(=O)OC(C)[C@](O)(C(=O)OCC1=CCN2CC[C@@H](OC(C)=O)[C@@H]12)C(C)C- InChIKey
YYQUGDOAQAPTLK-BUNUPIFCSA-N- Molecular formula
- C22H33NO7
- Average molar mass
- 423.5 g/mol
- Monoisotopic mass
- 423.22570239
Overview
7-Acetylscorpioidine has been reported in Myosotis scorpioides with data available.
Names & identifiers
- Preferred name
- 7-Acetylscorpioidine
- IUPAC
- [(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-3-methyl-2-[1-[(E)-2-methylbut-2-enoyl]oxyethyl]butanoate
- English name
- 7-Acetylscorpioidine
- Molecular formula
- C22H33NO7
- Molecular weight
- 423.5
Names & synonyms
7-acetylscorpioidine80405-17-02-Butenoic acid, 2-methyl-, 2-(((1-(acetyloxy)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methoxy)carbonyl)-2-hydroxy-1,3-dimethylbutyl ester, (1R-(1alpha,7(1(E),2S*),7abeta))-((7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl (2S)-2-hydroxy-3-methyl-2-((1S)-1-((E)-2-methylbut-2-enoyl)oxyethyl)butanoate[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-3-methyl-2-[(1S)-1-[(E)-2-methylbut-2-enoyl]oxyethyl]butanoateRefChem:105768[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-3-methyl-2-[1-[(E)-2-methylbut-2-enoyl]oxyethyl]butanoateorb1992397AKOS040734333T1241952-Butenoic acid, 2-methyl-, 2-[[[1-(acetyloxy)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methoxy]carbonyl]-2-hydroxy-1,3-dimethylbutyl ester, [1R-[1α,7[1(E),2S*],7aβ]]- (9CI)
Database identifiers
- CAS
80405-17-0- PubChem CID
- 6440656
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 102 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 11
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 742
Physicochemical properties
- Boiling point
- 529.8 · 529.8±50.0 °C(Predicted)
- Density
- 1.19 · 1.19±0.1 g/cm3(Predicted)
- pka
- 11.76 · 11.76±0.29(Predicted)
Chemistry & industry
Suppliers2 total
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
EMMX Biotechnology LLC888-539-0666 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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