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Molecule
Dendrobine
CAS: 2115-91-5 · C16H25NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2115-91-5
- Molecular Formula
- C16H25NO2
- Molecular Mass
- 263.38 g/mol
Identifiers
CAS Registry Number
2115-91-5
SMILES
CC(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@@H]1CC[C@@H]3CN(C)[C@H]2[C@@]31C
InChI Key
RYAHJFGVOCZDEI-UFFNCVEVSA-N
InChI
InChI=1S/C16H25NO2/c1-8(2)11-12-10-6-5-9-7-17(4)14(16(9,10)3)13(11)19-15(12)18/h8-14H,5-7H2,1-4H3/t9-,10+,11+,12-,13-,14-,16+/m1/s1
Names and Synonyms
- Dendrobine Synonym
- 7,5-(Epoxymethano)-1H-cyclopent[cd]indol-9-one, decahydro-1,7b-dimethyl-6-(1-methylethyl)-, (2aS,4aS,5R,6S,7R,7aS,7bR)- Synonym
- Dendrobine Synonym
- Dendroban-12-one Synonym
- (2aS,4aS,5R,6S,7R,7aS,7bR)-Decahydro-1,7b-dimethyl-6-(1-methylethyl)-7,5-(epoxymethano)-1H-cyclopent[cd]indol-9-one Synonym
- 7,5-(Epoxymethano)-1H-cyclopent[cd]indol-9-one, decahydro-1,7b-dimethyl-6-(1-methylethyl)-, [2aS-(2aα,4aα,5β,6α,7β,7aα,7bα)]- Synonym
- (-)-Dendrobine Synonym
- 12-Oxodendrobane Synonym
- NSC 607862 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.38 g/mol | CAS Common Chemistry |
| 263.381 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dendrobine | CAS Common Chemistry |
| Canonical SMILES | O=C1OC2C3N(C)CC4CCC(C1C2C(C)C)C34C | CAS Common Chemistry |
| InChI | InChI=1S/C16H25NO2/c1-8(2)11-12-10-6-5-9-7-17(4)14(16(9,10)3)13(11)19-15(12)18/h8-14H,5-7H2,1-4H3/t9-,10+,11+,12-,13-,14-,16+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RYAHJFGVOCZDEI-UFFNCVEVSA-N | CAS Common Chemistry |
| Melting Point | 134 °C | CAS Common Chemistry |
| Name | (-)-Dendrobine | CAS Common Chemistry |
| Dendrobine | CAS Common Chemistry | |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.54 Ų | RDKit |
| 29.31 Ų | chempirical lib | |
| LogP | 2.1603000000000003 | RDKit |
| 2.1603 | RDKit | |
| Molar Refractivity | 72.43700000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9375 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 263.18852904 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 263.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H25NO2.
