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Molecule
Nepitrin
CAS: 569-90-4 · C22H22O12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 569-90-4
- Molecular Formula
- C22H22O12
- Molecular Mass
- 478.41 g/mol
Identifiers
CAS Registry Number
569-90-4
SMILES
COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O
InChI Key
DMXHXBGUNHLMQO-IWLDQSELSA-N
InChI
InChI=1S/C22H22O12/c1-31-21-14(33-22-20(30)19(29)17(27)15(7-23)34-22)6-13-16(18(21)28)11(26)5-12(32-13)8-2-3-9(24)10(25)4-8/h2-6,15,17,19-20,22-25,27-30H,7H2,1H3/t15-,17-,19+,20-,22-/m1/s1
Names and Synonyms
- Nepitrin Synonym
- 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(β-D-glucopyranosyloxy)-5-hydroxy-6-methoxy- Synonym
- Nepitrin Synonym
- Flavone, 3′,4′,5,7-tetrahydroxy-6-methoxy-, 7-β-D-glucopyranoside Synonym
- 2-(3,4-Dihydroxyphenyl)-7-(β-D-glucopyranosyloxy)-5-hydroxy-6-methoxy-4H-1-benzopyran-4-one Synonym
- 6-Methoxyluteolin 7-glucoside Synonym
- 6-Methoxyluteolin 7-O-glucoside Synonym
- Nepetin 7-O-β-D-glucoside Synonym
- Nepetin 7-O-β-D-glucopyranoside Synonym
- Eupafolin 7-O-β-glucoside Synonym
- Eupafolin 7-O-β-D-glucopyranoside Synonym
- Eupafolin 7-β-glucoside Synonym
- Nepetrin Synonym
- Nepetin 7-O-glucoside Synonym
- Nepetin-7-glucoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 478.41 g/mol | CAS Common Chemistry |
| 478.4060000000003 g/mol | RDKit | |
| 478.406 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(OC=2C=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=C(O)C12)C=4C=CC(O)=C(O)C4 | CAS Common Chemistry |
| InChI | InChI=1S/C22H22O12/c1-31-21-14(33-22-20(30)19(29)17(27)15(7-23)34-22)6-13-16(18(21)28)11(26)5-12(32-13)8-2-3-9(24)10(25)4-8/h2-6,15,17,19-20,22-25,27-30H,7H2,1H3/t15-,17-,19+,20-,22-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DMXHXBGUNHLMQO-IWLDQSELSA-N | CAS Common Chemistry |
| Name | Nepitrin | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 199.51 Ų | RDKit |
| 195.6 Ų | chempirical lib | |
| LogP | -0.2358999999999999 | RDKit |
| -0.2359 | RDKit | |
| Molar Refractivity | 113.8616 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3182 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 478.1111261439999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 478.41 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H22O12.
