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Molecule
Loureirin B
CAS: 119425-90-0 · C18H20O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 119425-90-0
- Molecular Formula
- C18H20O5
- Molecular Mass
- 316.35 g/mol
Identifiers
CAS Registry Number
119425-90-0
SMILES
COc1cc(OC)c(CCC(=O)c2ccc(O)cc2)c(OC)c1
InChI Key
ZPFRAPVRYLGYEC-UHFFFAOYSA-N
InChI
InChI=1S/C18H20O5/c1-21-14-10-17(22-2)15(18(11-14)23-3)8-9-16(20)12-4-6-13(19)7-5-12/h4-7,10-11,19H,8-9H2,1-3H3
Names and Synonyms
- Loureirin B Common Name
- 1-Propanone, 1-(4-hydroxyphenyl)-3-(2,4,6-trimethoxyphenyl)- Synonym
- 1-(4-Hydroxyphenyl)-3-(2,4,6-trimethoxyphenyl)-1-propanone Synonym
- Loureirin B Synonym
- 4′-Hydroxy-2,4,6-trimethoxydihydrochalcone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 316.35 g/mol | CAS Common Chemistry |
| 316.35300000000007 g/mol | RDKit | |
| 316.353 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(O)C=C1)CCC=2C(OC)=CC(OC)=CC2OC | CAS Common Chemistry |
| InChI | InChI=1S/C18H20O5/c1-21-14-10-17(22-2)15(18(11-14)23-3)8-9-16(20)12-4-6-13(19)7-5-12/h4-7,10-11,19H,8-9H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZPFRAPVRYLGYEC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Loureirin B | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 64.99000000000001 Ų | RDKit |
| 64.99 Ų | RDKit | |
| LogP | 3.233500000000002 | RDKit |
| 3.2335 | RDKit | |
| Molar Refractivity | 86.85630000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2778 | RDKit |
| 0.28 | chempirical lib | |
| Exact Mass | 316.13107374 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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.
External Resources
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MW = 316.35 g/mol. Edit any field — others recompute live.
