Heliotrine, 7-acetate
Basic information
- CAS
26607-98-7- Standard SMILES
COC(C)C(O)(C(=O)OCC1=CCN2CC[C@H](OC(C)=O)C12)C(C)C- InChIKey
TYFHUMUZGWLROC-OTPKUTMYSA-N- Molecular formula
- C18H29NO6
- Average molar mass
- 355.4 g/mol
- Monoisotopic mass
- 355.19948764
Names & identifiers
- Preferred name
- Heliotrine, 7-acetate
- IUPAC
- [(7S)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate
- English name
- (2S)-2-Hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoic acid [(1S)-2,3,5,7aβ-tetrahydro-1β-acetoxy-1H-pyrrolizin-7-yl]methyl ester
- Molecular formula
- C18H29NO6
- Molecular weight
- 355.43
Names & synonyms
Acetylheliotrine7-AcetylheliotrineHELIOTRINE, 7-ACETATEBRN 150459526607-98-7(1-(Acetyloxy)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl 2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate (1S-(1alpha,7(R*(S*)),7aalpha))-Butanoic acid, 2-hydroxy-2-(1-methoxyethyl)-3-methyl-, (1-(acetyloxy)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl ester, (1S-(1alpha,7(R*(S*)),7aalpha))-RefChem:347091DTXSID80949448[(1S)-1-(Acetyloxy)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl 2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate[1-(Acetyloxy)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl 2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate(2S)-2-Hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoic acid [(1S)-2,3,5,7aβ-tetrahydro-1β-acetoxy-1H-pyrrolizin-7-yl]methyl ester
Show more names
Butanoic acid, 2-hydroxy-2-(1-methoxyethyl)-3-methyl-, [1-(acetyloxy)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl ester, [1S-[1α,7[R*(S*)],7aα]]- (9CI)
Database identifiers
- CAS
26607-98-7- PubChem CID
- 33555
- DTXSID
DTXSID80949448
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 85.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 546
Physicochemical properties
- Boiling point
- 458.5 · 458.5±45.0 °C(Predicted)
- Density
- 1.18 · 1.18±0.1 g/cm3(Predicted)
- pka
- 12.12 · 12.12±0.29(Predicted)
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Compound notes
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