Back to Search
Methysticin
CAS: 495-85-2 | C15H14O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
495-85-2
Molecular Formula:
C15H14O5
Molecular Mass:
274.27 g/mol
Names and Synonyms:
Methysticin
2H-Pyran-2-one, 6-[(1E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5,6-dihydro-4-methoxy-, (6R)-
2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-[3,4-(methylenedioxy)styryl]-, (R)-
2H-Pyran-2-one, 6-[2-(1,3-benzodioxol-5-yl)ethenyl]-5,6-dihydro-4-methoxy-, [R-(E)]-
(6R)-6-[(1E)-2-(1,3-Benzodioxol-5-yl)ethenyl]-5,6-dihydro-4-methoxy-2H-pyran-2-one
Kavahin
Kavatin
Methysticin
(+)-Methysticin
d-Methysticin
NSC 112158
Methylsticin
Identifiers:
SMILES:
COC1=CC(=O)O[C@@H](/C=C/c2ccc3c(c2)OCO3)C1
InChI:
InChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3/b4-2+/t11-/m0/s1
Key Properties
Melting Point
137 °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 | 274.27 g/mol | CAS Common Chemistry |
| 274.27200000000005 g/mol | RDKit | |
| 274.08412354800004 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methysticin | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(C=CC2=CC=C3OCOC3=C2)CC(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3/b4-2+/t11-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GTEXBOVBADJOQH-FWEMWIAWSA-N | CAS Common Chemistry |
| Melting Point | 137 °C | CAS Common Chemistry |
| Name | (+)-Methysticin | CAS Common Chemistry |
| Methysticin | CAS Common Chemistry | |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 53.99000000000001 Ų | RDKit |
| LogP | 2.2743 | RDKit |
| Molar Refractivity | 71.18800000000003 | RDKit |
