Basic information
- CAS
488-00-6- Standard SMILES
COC(C)C(O)(C(=O)OCC1=CCN2CCCC12)C(C)C- InChIKey
AORFDVNAPHMKAU-UHFFFAOYSA-N- Molecular formula
- C16H27NO4
- Average molar mass
- 297.39 g/mol
- Monoisotopic mass
- 297.19400834
Overview
(2R)-2-Hydroxy-2-[(R)-1-methoxyethyl]-3-methylbutanoic acid [(7aS)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl ester has been reported in Heliotropium europaeum with data available.
Names & identifiers
- Preferred name
- (2R)-2-Hydroxy-2-[(R)-1-methoxyethyl]-3-methylbutanoic acid [(7aS)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl ester
- IUPAC
- 5,6,7,8-tetrahydro-3H-pyrrolizin-1-ylmethyl 2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate
- English name
- (2R)-2-Hydroxy-2-[(R)-1-methoxyethyl]-3-methylbutanoic acid [(7aS)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl ester
- Molecular formula
- C16H27NO4
- Molecular weight
- 297.39
Names & synonyms
(2R)-2-Hydroxy-2-[(R)-1-methoxyethyl]-3-methylbutanoic acid [(7aS)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl esterorb1991898DTXSID40964117Butanoic acid, 2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methyl-, [(7aS)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl ester, (2S)-AKOS0407348565,6,7,8-tetrahydro-3H-pyrrolizin-1-ylmethyl 2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoateT124789(2,3,5,7a-Tetrahydro-1H-pyrrolizin-7-yl)methyl 2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoateHeleurineButanoic acid, 2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methyl-, [(7aS)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl ester, (2S)- (9CI)
Database identifiers
- CAS
488-00-6- PubChem CID
- 10259
- DTXSID
DTXSID40964117
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 59 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 421
Physicochemical properties
- Boiling point
- 408.8 · 408.8±45.0 °C(Predicted)
- Density
- 1.12 · 1.12±0.1 g/cm3(Predicted)
- pka
- 12.12 · 12.12±0.29(Predicted)
- FDA UNII
- 8 X0R3476G · 08X0R3476G
Chemistry & industry
Suppliers4 total
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
四川省维克奇生物科技有限公司028-81700200 18116577057 · [email protected]
EMMX Biotechnology LLC888-539-0666 · [email protected]
上海禾午生物科技有限公司021-57886085 17317861055 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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