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Molecule
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
Identifiers
CAS Registry Number
495-85-2
SMILES
COC1=CC(=O)O[C@@H](/C=C/c2ccc3c(c2)OCO3)C1
InChI Key
GTEXBOVBADJOQH-FWEMWIAWSA-N
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
Names and Synonyms
- Methysticin Common Name
- 2H-Pyran-2-one, 6-[(1E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5,6-dihydro-4-methoxy-, (6R)- Synonym
- 2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-[3,4-(methylenedioxy)styryl]-, (R)- Synonym
- 2H-Pyran-2-one, 6-[2-(1,3-benzodioxol-5-yl)ethenyl]-5,6-dihydro-4-methoxy-, [R-(E)]- Synonym
- (6R)-6-[(1E)-2-(1,3-Benzodioxol-5-yl)ethenyl]-5,6-dihydro-4-methoxy-2H-pyran-2-one Synonym
- Kavahin Synonym
- Kavatin Synonym
- Methysticin Synonym
- (+)-Methysticin Synonym
- d-Methysticin Synonym
- NSC 112158 Synonym
- Methylsticin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.27 g/mol | CAS Common Chemistry |
| 274.27200000000005 g/mol | RDKit | |
| 274.272 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 |
| 53.99 Ų | RDKit | |
| LogP | 2.2743 | RDKit |
| Molar Refractivity | 71.18800000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2667 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 274.08412354800004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 274.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H14O5.
