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Kavain
CAS: 500-64-1 | C14H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 500-64-1
- Molecular Formula
- C14H14O3
- Molecular Mass
- 230.26 g/mol
Identifiers
CAS Registry Number
500-64-1
SMILES
COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)C1
InChI Key
XEAQIWGXBXCYFX-GUOLPTJISA-N
InChI
InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+/t12-/m0/s1
Names and Synonyms
- Kavain Common Name
- 2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-[(1E)-2-phenylethenyl]-, (6R)- Synonym
- 2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-styryl-, (R)- Synonym
- 2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-(2-phenylethenyl)-, [R-(E)]- Synonym
- (6R)-5,6-Dihydro-4-methoxy-6-[(1E)-2-phenylethenyl]-2H-pyran-2-one Synonym
- Gonosan Synonym
- Kawain Synonym
- (+)-Kavain Synonym
- Kavain Synonym
- d-Kawain Synonym
- NSC 112162 Synonym
- (R)-(+)-Kavain Synonym
- (+)-Kawain Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.26 g/mol | CAS Common Chemistry |
| 230.263 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Kavain | CAS Common Chemistry |
| Boiling Point | 196 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(C=CC=2C=CC=CC2)CC(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XEAQIWGXBXCYFX-GUOLPTJISA-N | CAS Common Chemistry |
| Melting Point | 105.5 °C | CAS Common Chemistry |
| Name | (+)-Kavain | CAS Common Chemistry |
| Kavain | CAS Common Chemistry | |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 2.5456000000000003 | RDKit |
| 2.5456 | RDKit | |
| Molar Refractivity | 65.06500000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2143 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 230.094294308 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
Related
Related molecules
Other compounds with formula C14H14O3.
