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Molecule
Verbenalin
CAS: 548-37-8 · C17H24O10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 548-37-8
- Molecular Formula
- C17H24O10
- Molecular Mass
- 388.37 g/mol
Identifiers
CAS Registry Number
548-37-8
SMILES
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C(=O)C[C@@H]2C
InChI Key
HLXRWTJXGMHOFN-XJSNKYLASA-N
InChI
InChI=1S/C17H24O10/c1-6-3-8(19)11-7(15(23)24-2)5-25-16(10(6)11)27-17-14(22)13(21)12(20)9(4-18)26-17/h5-6,9-14,16-18,20-22H,3-4H2,1-2H3/t6-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1
Names and Synonyms
- Verbenalin Common Name
- Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-5-oxo-, methyl ester, (1S,4aS,7S,7aR)- Synonym
- Verbenalin Synonym
- Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-5-oxo-, methyl ester, [1S-(1α,4aα,7α,7aα)]- Synonym
- Verbenaloside Synonym
- Cornin (glycoside) Synonym
- Cornin Synonym
- NSC 118055 Synonym
- 5-Deoxyhastatoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 388.37 g/mol | CAS Common Chemistry |
| 388.36900000000014 g/mol | RDKit | |
| 388.369 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Verbenalin | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C(=O)CC3C | CAS Common Chemistry |
| InChI | InChI=1S/C17H24O10/c1-6-3-8(19)11-7(15(23)24-2)5-25-16(10(6)11)27-17-14(22)13(21)12(20)9(4-18)26-17/h5-6,9-14,16-18,20-22H,3-4H2,1-2H3/t6-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HLXRWTJXGMHOFN-XJSNKYLASA-N | CAS Common Chemistry |
| Melting Point | 183 °C | CAS Common Chemistry |
| Name | Verbenalin | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 151.98000000000002 Ų | RDKit |
| 151.98 Ų | RDKit | |
| LogP | -1.942599999999998 | RDKit |
| -1.9426 | RDKit | |
| Molar Refractivity | 85.59220000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7647 | RDKit |
| 0.76 | chempirical lib | |
| Exact Mass | 388.13694696799996 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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20
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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.
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MW = 388.37 g/mol. Edit any field — others recompute live.
