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Molecule
Isopimpinellin
CAS: 482-27-9 · C13H10O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 482-27-9
- Molecular Formula
- C13H10O5
- Molecular Mass
- 246.22 g/mol
Identifiers
CAS Registry Number
482-27-9
SMILES
COc1c2ccoc2c(OC)c2oc(=O)ccc12
InChI Key
DFMAXQKDIGCMTL-UHFFFAOYSA-N
InChI
InChI=1S/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3
Names and Synonyms
- Isopimpinellin Synonym
- 7H-Furo[3,2-g][1]benzopyran-7-one, 4,9-dimethoxy- Synonym
- Isopimpinellin Synonym
- 4,9-Dimethoxy-7H-furo[3,2-g][1]benzopyran-7-one Synonym
- 5,8-Dimethoxypsoralen Synonym
- 5,8-Dimethoxy-6,7-furanocoumarin Synonym
- NSC 217988 Synonym
- NSC 401288 Synonym
- Isoimpinellin Synonym
- 8-Methoxybergapten Synonym
- 5-Methoxyxanthotoxin Synonym
- 4,9-Dimethoxy-7H-furo[3,2-g]chromen-7-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.22 g/mol | CAS Common Chemistry |
| 246.21799999999996 g/mol | RDKit | |
| 246.218 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isopimpinellin | CAS Common Chemistry |
| Canonical SMILES | O=C1OC=2C(OC)=C3OC=CC3=C(OC)C2C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DFMAXQKDIGCMTL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 151 °C | CAS Common Chemistry |
| Name | Isopimpinellin | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 61.81 Ų | RDKit |
| LogP | 2.556400000000001 | RDKit |
| 2.5564 | RDKit | |
| Molar Refractivity | 65.36000000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1538 | RDKit |
| Exact Mass | 246.05282342 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
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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 = 246.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H10O5.
