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Molecule
Dihydrokavain
CAS: 587-63-3 · C14H16O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 587-63-3
- Molecular Formula
- C14H16O3
- Molecular Mass
- 232.28 g/mol
Identifiers
CAS Registry Number
587-63-3
SMILES
COC1=CC(=O)O[C@@H](CCc2ccccc2)C1
InChI Key
VOOYTQRREPYRIW-LBPRGKRZSA-N
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
Names and Synonyms
- Dihydrokavain Common Name
- 2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-(2-phenylethyl)-, (6S)- Synonym
- 2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-phenethyl- Synonym
- 2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-(2-phenylethyl)-, (S)- Synonym
- (6S)-5,6-Dihydro-4-methoxy-6-(2-phenylethyl)-2H-pyran-2-one Synonym
- Dihydrokavain Synonym
- Dihydrokawain Synonym
- 7,8-Dihydrokawain Synonym
- Kawain, dihydro- Synonym
- (+)-Dihydrokawain Synonym
- 7,8-Dihydrokavain Synonym
- Marindinin Synonym
- NSC 112163 Synonym
- (+)-7,8-Dihydrokavain Synonym
- (S)-(+)-Dihydrokawain Synonym
- (+)-Dihydrokavain Synonym
- (+)-(S)-Dihydrokavain Synonym
- (6S)-4-Methoxy-6-(2-phenylethyl)-5,6-dihydro-2H-pyran-2-one Synonym
- (2S)-4-Methoxy-2-(2-phenylethyl)-2,3-dihydropyran-6-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.28 g/mol | CAS Common Chemistry |
| 232.279 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 |
| 2.465 | RDKit | |
| 2.62 | chempirical lib | |
| Molar Refractivity | 64.35200000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3571 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 232.109944372 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 232.28 g/mol. Edit any field — others recompute live.
