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Molecule
Phellopterin
CAS: 2543-94-4 · C17H16O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2543-94-4
- Molecular Formula
- C17H16O5
- Molecular Mass
- 300.31 g/mol
Identifiers
CAS Registry Number
2543-94-4
SMILES
COc1c2ccoc2c(OCC=C(C)C)c2oc(=O)ccc12
InChI Key
BMLZFLQMBMYVHG-UHFFFAOYSA-N
InChI
InChI=1S/C17H16O5/c1-10(2)6-8-21-17-15-12(7-9-20-15)14(19-3)11-4-5-13(18)22-16(11)17/h4-7,9H,8H2,1-3H3
Names and Synonyms
- Phellopterin Synonym
- 7H-Furo[3,2-g][1]benzopyran-7-one, 4-methoxy-9-[(3-methyl-2-buten-1-yl)oxy]- Synonym
- 7H-Furo[3,2-g][1]benzopyran-7-one, 4-methoxy-9-[(3-methyl-2-butenyl)oxy]- Synonym
- 5-Benzofuranacrylic acid, 6-hydroxy-4-methoxy-7-[(3-methyl-2-butenyl)oxy]-, δ-lactone Synonym
- 4-Methoxy-9-[(3-methyl-2-buten-1-yl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one Synonym
- (5-Methoxy-8)-γ,γ-dimethylallyloxy(2′,3′,6,7-furanocoumarin) Synonym
- Phellopterin Synonym
- NSC 152469 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.31 g/mol | CAS Common Chemistry |
| 331.233 g/mol | chempirical lib | |
| Canonical SMILES | O=C1OC=2C(OCC=C(C)C)=C3OC=CC3=C(OC)C2C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C17H16O5/c1-10(2)6-8-21-17-15-12(7-9-20-15)14(19-3)11-4-5-13(18)22-16(11)17/h4-7,9H,8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BMLZFLQMBMYVHG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 102 °C | CAS Common Chemistry |
| Name | Phellopterin | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 61.81 Ų | RDKit |
| LogP | 3.892800000000003 | RDKit |
| 3.8928 | RDKit | |
| Molar Refractivity | 83.73400000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| Exact Mass | 300.09977361200004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 300.31 g/mol. Edit any field — others recompute live.
