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1,1-Dimethylethyl (1R,5R)-1,5,6,8-tetrahydro-8-oxo-1,5-methano-2H-pyrido[1,2-a][1,5]diazocine-3(4H)-carboxylate structure
1,1-Dimethylethyl (1R,5R)-1,5,6,8-tetrahydro-8-oxo-1,5-methano-2H-pyrido[1,2-a][1,5]diazocine-3(4H)-carboxylate structure

1,1-Dimethylethyl (1R,5R)-1,5,6,8-tetrahydro-8-oxo-1,5-methano-2H-pyrido[1,2-a][1,5]diazocine-3(4H)-carboxylate

Iupac Name:methyl (1R,2S,9R,10R,11S,14R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate
CAS No.:107724-20-9
Molecular Weight:414.498
1. Names and Identifiers
1.1 Name
1,1-Dimethylethyl (1R,5R)-1,5,6,8-tetrahydro-8-oxo-1,5-methano-2H-pyrido[1,2-a][1,5]diazocine-3(4H)-carboxylate
1.2 Synonyms

1,5-Methano-2H-pyrido[1,2-a][1,5]diazocine-3(4H)-carboxylic acid, 1,5,6,8-tetrahydro-8-oxo-, 1,1-dimethylethyl ester, (1R,5R)- 1,5-Methano-2H-pyrido[1,2-a][1,5]diazocine-3(4H)-carboxylic acid, 1,5,6,8-tetrahydro-8-oxo-, 1,1-dimethylethyl ester, (1R-cis)- N-Boc-cytisine

1.3 CAS No.
107724-20-9
1.4 CID
443872
1.5 Molecular Formula
C14H13NO2 (isomer)
1.6 Inchi
InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1
1.7 InChkey
JUKPWJGBANNWMW-VWBFHTRKSA-N
1.8 Canonical Smiles
CC12CCC(=O)C=C1CC(C3C24C(O4)CC5(C3CCC56CCC(=O)O6)C)C(=O)OC
1.9 Isomers Smiles
C[C@]12CCC(=O)C=C1C[C@H]([C@@H]3[C@]24[C@H](O4)C[C@]5([C@H]3CC[C@@]56CCC(=O)O6)C)C(=O)OC
2. Properties
3.1 Melting point
241-243oC
3.1 Refractive index
1.587
3.1 Vapour pressure
0mmHg at 25°C
3.1 Precise Quality
414.20400
3.1 PSA
82.20000
3.1 logP
3.12450
3. Safety and Handling
4.1 RIDADR
3077
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

5. Computational chemical data
  • Molecular Weight:414.498g/mol
  • Molecular Formula:C14H13NO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:414.20423867
  • Monoisotopic Mass:414.20423867
  • Complexity:907
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:82.2
  • Heavy Atom Count:30
  • Defined Atom Stereocenter Count:8
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
6. Question & Answer
  • Aldosterone, the final product of the renin-angiotensin-aldosterone system (RAAS), is a mineralocorticoid hormone that classically acts, via the mineralocorticoid (aldosterone) receptor, on epithelia of the kidneys, colon, and sweat glands to maintain electrolyte homeostasis. Aldosterone has also b...
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