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Molecule
(+)-Decursin
CAS: 5928-25-6 · C19H20O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5928-25-6
- Molecular Formula
- C19H20O5
- Molecular Mass
- 328.36 g/mol
Identifiers
CAS Registry Number
5928-25-6
SMILES
CC(C)=CC(=O)O[C@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C
InChI Key
CUKSFECWKQBVED-INIZCTEOSA-N
InChI
InChI=1S/C19H20O5/c1-11(2)7-18(21)23-16-9-13-8-12-5-6-17(20)22-14(12)10-15(13)24-19(16,3)4/h5-8,10,16H,9H2,1-4H3/t16-/m0/s1
Names and Synonyms
- (+)-Decursin Synonym
- 2-Butenoic acid, 3-methyl-, (7S)-7,8-dihydro-8,8-dimethyl-2-oxo-2H,6H-pyrano[3,2-g]-1-benzopyran-7-yl ester Synonym
- Crotonic acid, 3-methyl-, ester with 7,8-dihydro-7-hydroxy-8,8-dimethyl-2H,6H-benzo[1,2-b:5,4-b′]dipyran-2-one, (+)- Synonym
- Decursin Synonym
- 2-Butenoic acid, 3-methyl-, 7,8-dihydro-8,8-dimethyl-2-oxo-2H,6H-benzo[1,2-b:5,4-b′]dipyran-7-yl ester, (S)- Synonym
- 2-Butenoic acid, 3-methyl-, (7S)-7,8-dihydro-8,8-dimethyl-2-oxo-2H,6H-benzo[1,2-b:5,4-b′]dipyran-7-yl ester Synonym
- 2H,6H-Benzo[1,2-b:5,4-b′]dipyran, 2-butenoic acid deriv. Synonym
- (+)-Decursin Synonym
- [(3S)-2,2-Dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-methylbut-2-enoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 328.36 g/mol | CAS Common Chemistry |
| 328.3640000000001 g/mol | RDKit | |
| 328.364 g/mol | RDKit | |
| Canonical SMILES | O=C1OC=2C=C3OC(C)(C)C(OC(=O)C=C(C)C)CC3=CC2C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H20O5/c1-11(2)7-18(21)23-16-9-13-8-12-5-6-17(20)22-14(12)10-15(13)24-19(16,3)4/h5-8,10,16H,9H2,1-4H3/t16-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CUKSFECWKQBVED-INIZCTEOSA-N | CAS Common Chemistry |
| Melting Point | 111 °C | CAS Common Chemistry |
| Name | (+)-Decursin | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 65.74000000000001 Ų | RDKit |
| 65.74 Ų | RDKit | |
| 61.83 Ų | chempirical lib | |
| LogP | 3.384500000000002 | RDKit |
| 3.3845 | RDKit | |
| 3.09 | chempirical lib | |
| Molar Refractivity | 90.20600000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3684 | RDKit |
| 0.37 | chempirical lib | |
| Exact Mass | 328.13107374 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 328.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H20O5.
