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Molecule
Notopterol
CAS: 88206-46-6 · C21H22O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 88206-46-6
- Molecular Formula
- C21H22O5
- Molecular Mass
- 354.40 g/mol
Identifiers
CAS Registry Number
88206-46-6
SMILES
CC(C)=CC(O)C/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12
InChI Key
BKIACVAZUKISOR-MKMNVTDBNA-N
InChI
InChI=1/C21H22O5/c1-13(2)10-15(22)11-14(3)6-8-25-21-16-4-5-20(23)26-19(16)12-18-17(21)7-9-24-18/h4-7,9-10,12,15,22H,8,11H2,1-3H3/b14-6+
Names and Synonyms
- Notopterol Common Name
- 7H-Furo[3,2-g][1]benzopyran-7-one, 4-[[(2E)-5-hydroxy-3,7-dimethyl-2,6-octadien-1-yl]oxy]- Synonym
- 7H-Furo[3,2-g][1]benzopyran-7-one, 4-[(5-hydroxy-3,7-dimethyl-2,6-octadienyl)oxy]-, (E)-(±)- Synonym
- 7H-Furo[3,2-g][1]benzopyran-7-one, 4-[[(2E)-5-hydroxy-3,7-dimethyl-2,6-octadienyl]oxy]- Synonym
- 4-[[(2E)-5-Hydroxy-3,7-dimethyl-2,6-octadien-1-yl]oxy]-7H-furo[3,2-g][1]benzopyran-7-one Synonym
- Notopterol Synonym
- 7H-Furo[3,2-g][1]benzopyran-7-one, 4-[(5-hydroxy-3,7-dimethyl-2,6-octadienyl)oxy]-, (E)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 354.40 g/mol | CAS Common Chemistry |
| 354.4020000000001 g/mol | RDKit | |
| 354.402 g/mol | RDKit | |
| 385.325 g/mol | chempirical lib | |
| Canonical SMILES | O=C1OC=2C=C3OC=CC3=C(OCC=C(C)CC(O)C=C(C)C)C2C=C1 | CAS Common Chemistry |
| InChI | InChI=1/C21H22O5/c1-13(2)10-15(22)11-14(3)6-8-25-21-16-4-5-20(23)26-19(16)12-18-17(21)7-9-24-18/h4-7,9-10,12,15,22H,8,11H2,1-3H3/b14-6+ | CAS Common Chemistry |
| InChI Key | InChIKey=BKIACVAZUKISOR-MKMNVTDBNA-N | CAS Common Chemistry |
| Name | Notopterol | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 72.81 Ų | RDKit |
| LogP | 4.581500000000004 | RDKit |
| 4.5815 | RDKit | |
| Molar Refractivity | 101.56280000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| Exact Mass | 354.146723804 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 = 354.40 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H22O5.
