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Molecule
Monotropein
CAS: 5945-50-6 · C16H22O11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5945-50-6
- Molecular Formula
- C16H22O11
- Molecular Mass
- 390.34 g/mol
Identifiers
CAS Registry Number
5945-50-6
SMILES
O=C(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=C[C@]2(O)CO
InChI Key
HPWWQPXTUDMRBI-NJPMDSMTSA-N
InChI
InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23)/t6-,8-,9-,10-,11+,12-,14+,15+,16+/m1/s1
Names and Synonyms
- Monotropein Synonym
- Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,7,7a-tetrahydro-7-hydroxy-7-(hydroxymethyl)-, (1S,4aS,7R,7aS)- Synonym
- Monotropein Synonym
- Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,7,7a-tetrahydro-7-hydroxy-7-(hydroxymethyl)-, [1S-(1α,4aα,7β,7aα)]- Synonym
- (1S,4aS,7R,7aS)-1-(β-D-Glucopyranosyloxy)-1,4a,7,7a-tetrahydro-7-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-4-carboxylic acid Synonym
- Monotropeine Synonym
- NSC 291303 Synonym
- NSC 88926 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 390.34 g/mol | CAS Common Chemistry |
| 390.34100000000007 g/mol | RDKit | |
| 390.341 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C=CC3(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23)/t6-,8-,9-,10-,11+,12-,14+,15+,16+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HPWWQPXTUDMRBI-NJPMDSMTSA-N | CAS Common Chemistry |
| Melting Point | 170-173 °C | CAS Common Chemistry |
| Name | Monotropein | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 186.37 Ų | RDKit |
| LogP | -3.346699999999999 | RDKit |
| -3.3467 | RDKit | |
| Molar Refractivity | 83.59960000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6875 | RDKit |
| 0.69 | chempirical lib | |
| Exact Mass | 390.11621152399994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
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 = 390.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H22O11.
