Cas no 59532-50-2 ( )
structure
Product Name:
CAS No:59532-50-2
MF:C16H27NO5
MW:313.389285326004
CID:950278
PubChem ID:5355257
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
-
- [(7R,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
- AC1NS74O
- NCI60_002607
- NSC30620
- NSC-30620
- Epiheliotrine
- Sincamidine
- NSC 30620
- Butanoic acid, 2-hydroxy-2-(1-methoxyethyl)-3-methyl-, (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, (1R-(1alpha,7(S*(R*)),7abeta))-
- [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
- BUTANOIC ACID, 2-HYDROXY-2-(1-METHOXYETHYL)-3-METHYL-, (2,3,5,7A-TETRAHYDRO-1-HYDROXY-1H-PYRROLIZIN-7-YL)METHYL ESTER, (1R-(1.ALPHA.,7(S*(R*)),7A.BETA.))-
- UNII-X7KRY4YZV9
- 1-Epiheliotrine
- X7KRY4YZV9
- 7R-Heliotrine
- Q27293647
- Butanoic acid, 2-hydroxy-2-((1R)-1-methoxyethyl)-3-methyl-, ((1R,7aR)-2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, (2S)-
- 59532-50-2
-
-
- Inchi： 1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13-,14-,16+/m1/s1
- InChI Key： LMFKRLGHEKVMNT-MEWXFMAXSA-N
- SMILES： O[C@@H]1CCN2CC=C(COC([C@@]([C@@H](C)OC)(C(C)C)O)=O)[C@@H]21
Computed Properties
- Exact Mass: 313.18900
- Monoisotopic Mass: 313.18892296g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 22
- Rotatable Bond Count: 7
- Complexity: 450
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 4
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 79.2?2
- XLogP3: 0.1
Experimental Properties
- Density: 1.19±0.1 g/cm3 (20 oC 760 Torr),
- Boiling Point: 450.7°C at 760 mmHg
- Flash Point: 226.4°C
- Refractive Index: 1.541
- Solubility: Slightly soluble (16 g/l) (25 o C),
- PSA: 79.23000
- LogP: 0.26470
Related Literature
-
Jing Chen,Yu Shao,Danzhen Li J. Mater. Chem. A, 2017,5, 937-941
-
Sandip Gangadhar Balwe,Yeon Tae Jeong Org. Biomol. Chem., 2018,16, 1287-1296
-
Suji Lee,Min Su Han Chem. Commun., 2021,57, 9450-9453
-
R. M. Pemberton,J. P. Hart,T. T. Mottram Analyst, 2001,126, 1866-1871
-
Jieun Kim,Han-Saem Park,Tae-Hee Kim,Sung Yeol Kim,Hyun-Kon Song Phys. Chem. Chem. Phys., 2014,16, 5295-5300
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