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Dihydrokavain
CAS: 587-63-3 | C14H16O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
587-63-3
Molecular Formula:
C14H16O3
Molecular Mass:
232.28 g/mol
Names and Synonyms:
Dihydrokavain
2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-(2-phenylethyl)-, (6S)-
2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-phenethyl-
2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-(2-phenylethyl)-, (S)-
(6S)-5,6-Dihydro-4-methoxy-6-(2-phenylethyl)-2H-pyran-2-one
Dihydrokavain
Dihydrokawain
7,8-Dihydrokawain
Kawain, dihydro-
(+)-Dihydrokawain
7,8-Dihydrokavain
Marindinin
NSC 112163
(+)-7,8-Dihydrokavain
(S)-(+)-Dihydrokawain
(+)-Dihydrokavain
(+)-(S)-Dihydrokavain
(6S)-4-Methoxy-6-(2-phenylethyl)-5,6-dihydro-2H-pyran-2-one
(2S)-4-Methoxy-2-(2-phenylethyl)-2,3-dihydropyran-6-one
Identifiers:
SMILES:
COC1=CC(=O)O[C@@H](CCc2ccccc2)C1
InChI:
InChI=1S/C14H16O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t12-/m0/s1
Key Properties
Melting Point
58-60 °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 | 232.28 g/mol | CAS Common Chemistry |
| 232.279 g/mol | RDKit | |
| 232.109944372 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dihydrokavain | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(CC(OC)=C1)CCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H16O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VOOYTQRREPYRIW-LBPRGKRZSA-N | CAS Common Chemistry |
| Melting Point | 58-60 °C | CAS Common Chemistry |
| Name | Dihydrokavain | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 2.4650000000000007 | RDKit |
| Molar Refractivity | 64.35200000000003 | RDKit |
