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Molecule
Psoralidin
CAS: 18642-23-4 · C20H16O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18642-23-4
- Molecular Formula
- C20H16O5
- Molecular Mass
- 336.34 g/mol
Identifiers
CAS Registry Number
18642-23-4
SMILES
CC(C)=CCc1cc2c(cc1O)oc(=O)c1c3ccc(O)cc3oc21
InChI Key
YABIJLLNNFURIJ-UHFFFAOYSA-N
InChI
InChI=1S/C20H16O5/c1-10(2)3-4-11-7-14-17(9-15(11)22)25-20(23)18-13-6-5-12(21)8-16(13)24-19(14)18/h3,5-9,21-22H,4H2,1-2H3
Names and Synonyms
- Psoralidin Common Name
- 6H-Benzofuro[3,2-c][1]benzopyran-6-one, 3,9-dihydroxy-2-(3-methyl-2-buten-1-yl)- Synonym
- 6H-Benzofuro[3,2-c][1]benzopyran-6-one, 3,9-dihydroxy-2-(3-methyl-2-butenyl)- Synonym
- Psoralidin Synonym
- 3-Benzofurancarboxylic acid, 2-[2,4-dihydroxy-5-(3-methyl-2-butenyl)phenyl]-6-hydroxy-, δ-lactone Synonym
- 3,9-Dihydroxy-2-(3-methyl-2-buten-1-yl)-6H-benzofuro[3,2-c][1]benzopyran-6-one Synonym
- 3,9-Dihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 336.34 g/mol | CAS Common Chemistry |
| 336.3430000000001 g/mol | RDKit | |
| 336.343 g/mol | RDKit | |
| 337.351 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Psoralidin | CAS Common Chemistry |
| Canonical SMILES | O=C1OC2=CC(O)=C(C=C2C=3OC=4C=C(O)C=CC4C13)CC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H16O5/c1-10(2)3-4-11-7-14-17(9-15(11)22)25-20(23)18-13-6-5-12(21)8-16(13)24-19(14)18/h3,5-9,21-22H,4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YABIJLLNNFURIJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 315 °C (decomp) | CAS Common Chemistry |
| Name | Psoralidin | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 83.81 Ų | RDKit |
| 75.99 Ų | chempirical lib | |
| LogP | 4.612300000000005 | RDKit |
| 4.6123 | RDKit | |
| Molar Refractivity | 96.22660000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.15 | RDKit |
| Exact Mass | 336.099773612 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 336.34 g/mol. Edit any field — others recompute live.
