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Molecule
Aloin B
CAS: 28371-16-6 · C21H22O9
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28371-16-6
- Molecular Formula
- C21H22O9
- Molecular Mass
- 418.40 g/mol
Identifiers
CAS Registry Number
28371-16-6
SMILES
O=C1c2c(O)cccc2[C@@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21
InChI Key
AFHJQYHRLPMKHU-WEZNYRQKSA-N
InChI
InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14-,17-,19+,20-,21+/m1/s1
Names and Synonyms
- Aloin B Common Name
- 9(10H)-Anthracenone, 10-β-D-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-, (10R)- Synonym
- Anthrone, 10-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-, stereoisomer Synonym
- Isobarbaloin Synonym
- 9(10H)-Anthracenone, 10-β-D-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-, (R)- Synonym
- (10R)-10-β-D-Glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-9(10H)-anthracenone Synonym
- Aloin B Synonym
- Aloin Synonym
- 10-epi-Aloin A Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 418.40 g/mol | CAS Common Chemistry |
| 418.39800000000014 g/mol | RDKit | |
| 418.398 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C(O)=CC=CC2C(C3=CC(=CC(O)=C13)CO)C4OC(CO)C(O)C(O)C4O | CAS Common Chemistry |
| InChI | InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14-,17-,19+,20-,21+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AFHJQYHRLPMKHU-WEZNYRQKSA-N | CAS Common Chemistry |
| Name | Aloin B | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 167.91 Ų | RDKit |
| LogP | -0.8912000000000002 | RDKit |
| -0.8912 | RDKit | |
| Molar Refractivity | 101.1791 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.381 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 418.12638228399993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
External Resources
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MW = 418.40 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H22O9.
