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Molecule
Asperuloside
CAS: 14259-45-1 · C18H22O11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14259-45-1
- Molecular Formula
- C18H22O11
- Molecular Mass
- 414.36 g/mol
Identifiers
CAS Registry Number
14259-45-1
SMILES
CC(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@@H]32
InChI Key
IBIPGYWNOBGEMH-DILZHRMZSA-N
InChI
InChI=1S/C18H22O11/c1-6(20)25-4-7-2-9-12-8(16(24)27-9)5-26-17(11(7)12)29-18-15(23)14(22)13(21)10(3-19)28-18/h2,5,9-15,17-19,21-23H,3-4H2,1H3/t9-,10+,11+,12-,13+,14-,15+,17-,18-/m0/s1
Names and Synonyms
- Asperuloside Common Name
- 1H-2,6-Dioxacyclopent[cd]inden-1-one, 4-[(acetyloxy)methyl]-5-(β-D-glucopyranosyloxy)-2a,4a,5,7b-tetrahydro-, (2aS,4aS,5S,7bS)- Synonym
- Asperuloside Synonym
- 1H-2,6-Dioxacyclopent[cd]inden-1-one, 4-[(acetyloxy)methyl]-5-(β-D-glucopyranosyloxy)-2a,4a,5,7b-tetrahydro-, [2aS-(2aα,4aα,5α,7bα)]- Synonym
- Cyclopenta[c]pyran-4-carboxylic acid, 1α-(β-D-glucosyloxy)-1,4aα,5,7aα-tetrahydro-5β-hydroxy-7-(hydroxymethyl)-, γ-lactone, 7-acetate Synonym
- (2aS,4aS,5S,7bS)-4-[(Acetyloxy)methyl]-5-(β-D-glucopyranosyloxy)-2a,4a,5,7b-tetrahydro-1H-2,6-dioxacyclopent[cd]inden-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 414.36 g/mol | CAS Common Chemistry |
| 414.36300000000006 g/mol | RDKit | |
| 414.363 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2C=C(COC(=O)C)C3C(OC=C1C23)OC4OC(CO)C(O)C(O)C4O | CAS Common Chemistry |
| InChI | InChI=1S/C18H22O11/c1-6(20)25-4-7-2-9-12-8(16(24)27-9)5-26-17(11(7)12)29-18-15(23)14(22)13(21)10(3-19)28-18/h2,5,9-15,17-19,21-23H,3-4H2,1H3/t9-,10+,11+,12-,13+,14-,15+,17-,18-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IBIPGYWNOBGEMH-DILZHRMZSA-N | CAS Common Chemistry |
| Melting Point | 131.5 °C | CAS Common Chemistry |
| Name | Asperuloside | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 161.21 Ų | RDKit |
| LogP | -2.2959999999999976 | RDKit |
| -2.296 | RDKit | |
| Molar Refractivity | 89.38420000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 414.1162115239999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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 = 414.36 g/mol. Edit any field — others recompute live.
