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Diosbulbin B
CAS: 20086-06-0 | C19H20O6
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
20086-06-0
Molecular Formula:
C19H20O6
Molecular Mass:
344.36 g/mol
Names and Synonyms:
Diosbulbin B
4H-3a,6:7,10-Dimethanofuro[2,3-c]oxepino[4,5-e]oxepin-4,8(6H)-dione, 2-(3-furanyl)octahydro-11b-methyl-, (2R,3aS,6S,6aS,7R,10R,11aR,11bS)-
4H-3a,6:7,10-Dimethanofuro[2,3-c]oxepino[4,5-e]oxepin-4,8(6H)-dione, 2-(3-furanyl)octahydro-11b-methyl-, [2R-(2α,3aβ,6β,6aβ,7β,10β,11aα,11bβ)]-
Diosbulbin B
(2R,3aS,6S,6aS,7R,10R,11aR,11bS)-2-(3-Furanyl)octahydro-11b-methyl-4H-3a,6:7,10-dimethanofuro[2,3-c]oxepino[4,5-e]oxepin-4,8(6H)-dione
Identifiers:
SMILES:
CC12CC(c3ccoc3)OC13CC(OC3=O)C1C3CC(CC12)OC3=O
InChI:
InChI=1S/C19H20O6/c1-18-6-13(9-2-3-22-8-9)25-19(18)7-14(24-17(19)21)15-11-4-10(5-12(15)18)23-16(11)20/h2-3,8,10-15H,4-7H2,1H3
Key Properties
Melting Point
285 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 344.36 g/mol | CAS Common Chemistry |
| 344.3630000000001 g/mol | RDKit | |
| 344.12598835999995 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2CC1C3C4OC(=O)C5(OC(C6=COC=C6)CC5(C)C3C2)C4 | CAS Common Chemistry |
| InChI | InChI=1S/C19H20O6/c1-18-6-13(9-2-3-22-8-9)25-19(18)7-14(24-17(19)21)15-11-4-10(5-12(15)18)23-16(11)20/h2-3,8,10-15H,4-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QEANLIISUSNNDX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 285 °C | CAS Common Chemistry |
| Name | Diosbulbin B | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.97 Ų | RDKit |
| LogP | 2.383000000000001 | RDKit |
| Molar Refractivity | 82.07000000000005 | RDKit |
