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Molecule
Morroniside
CAS: 25406-64-8 · C17H26O11
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25406-64-8
- Molecular Formula
- C17H26O11
- Molecular Mass
- 406.38 g/mol
Identifiers
CAS Registry Number
25406-64-8
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](C)O[C@@H](O)C[C@H]12
InChI Key
YTZSBJLNMIQROD-SFBCHFHNSA-N
InChI
InChI=1S/C17H26O11/c1-6-11-7(3-10(19)26-6)8(15(23)24-2)5-25-16(11)28-17-14(22)13(21)12(20)9(4-18)27-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9+,10+,11+,12+,13-,14+,16-,17-/m0/s1
Names and Synonyms
- Morroniside Synonym
- 1H,3H-Pyrano[3,4-c]pyran-5-carboxylic acid, 8-(β-D-glucopyranosyloxy)-4,4a,8,8a-tetrahydro-3-hydroxy-1-methyl-, methyl ester, (1S,3R,4aS,8S,8aS)- Synonym
- 1H,3H-Pyrano[3,4-c]pyran-5-carboxylic acid, 8-(β-D-glucopyranosyloxy)-4,4a,8,8a-tetrahydro-3-hydroxy-1-methyl-, methyl ester, [1S-(1α,3β,4aβ,8β,8aβ)]- Synonym
- Morroniside Synonym
- Morronisid Synonym
- β-Morroniside Synonym
- (7β-OH)-Morroniside Synonym
- 7β-Morroniside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 406.38 g/mol | CAS Common Chemistry |
| 406.3840000000001 g/mol | RDKit | |
| 406.384 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C(OC(O)CC13)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H26O11/c1-6-11-7(3-10(19)26-6)8(15(23)24-2)5-25-16(11)28-17-14(22)13(21)12(20)9(4-18)27-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9+,10+,11+,12+,13-,14+,16-,17-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YTZSBJLNMIQROD-SFBCHFHNSA-N | CAS Common Chemistry |
| Name | Morroniside | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 164.37 Ų | RDKit |
| LogP | -2.424299999999998 | RDKit |
| -2.4243 | RDKit | |
| Molar Refractivity | 87.97500000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8235 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 406.14751165199993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
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MW = 406.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H26O11.
