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Molecule
7-Isorhyncophylline
CAS: 6859-01-4 · C22H28N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6859-01-4
- Molecular Formula
- C22H28N2O4
- Molecular Mass
- 384.48 g/mol
Identifiers
CAS Registry Number
6859-01-4
SMILES
CC[C@H]1CN2CC[C@@]3(C(O)=Nc4ccccc43)[C@@H]2C[C@@H]1/C(=COC)C(=O)OC
InChI Key
DAXYUDFNWXHGBE-VKCGGMIFSA-N
InChI
InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22-/m0/s1
Names and Synonyms
- 7-Isorhyncophylline Systematic Name
- Spiro[3H-indole-3,1′(5′H)-indolizine]-7′-acetic acid, 6′-ethyl-1,2,2′,3′,6′,7′,8′,8′a-octahydro-α-(methoxymethylene)-2-oxo-, methyl ester, (αE,1′S,6′R,7′S,8′aS)- Synonym
- 7-Isorhyncophylline Synonym
- Corynoxan-16-carboxylic acid, 16,17-didehydro-17-methoxy-2-oxo-, methyl ester, (16E,20α)- Synonym
- Isorhyncophylline Synonym
- Spiro[3H-indole-3,1′(5′H)-indolizine]-7′-acetic acid, 6′-ethyl-1,2,2′,3′,6′,7′,8′,8′a-octahydro-α-(methoxymethylene)-2-oxo-, methyl ester, [1′S-[1′α,6′α,7′β(E),8′aα]]- Synonym
- (+)-Isorhynchophylline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 384.48 g/mol | CAS Common Chemistry |
| 384.4760000000002 g/mol | RDKit | |
| 384.476 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C(=COC)C1CC2N(CCC32C(=O)NC=4C=CC=CC43)CC1CC | CAS Common Chemistry |
| InChI | InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DAXYUDFNWXHGBE-VKCGGMIFSA-N | CAS Common Chemistry |
| Melting Point | 114 °C | CAS Common Chemistry |
| Name | 7-Isorhyncophylline | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 71.36 Ų | RDKit |
| 71.13 Ų | chempirical lib | |
| LogP | 3.349700000000002 | RDKit |
| 3.3497 | RDKit | |
| Molar Refractivity | 106.81780000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5455 | RDKit |
| 0.55 | chempirical lib | |
| Exact Mass | 384.2049073759999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 384.48 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H28N2O4.
