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Molecule
Aloe Emodin
CAS: 481-72-1 · C15H10O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 481-72-1
- Molecular Formula
- C15H10O5
- Molecular Mass
- 270.24 g/mol
Identifiers
CAS Registry Number
481-72-1
SMILES
O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21
InChI Key
YDQWDHRMZQUTBA-UHFFFAOYSA-N
InChI
InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2
Names and Synonyms
- Aloe Emodin Synonym
- 9,10-Anthracenedione, 1,8-dihydroxy-3-(hydroxymethyl)- Synonym
- Anthraquinone, 1,8-dihydroxy-3-(hydroxymethyl)- Synonym
- 1,8-Dihydroxy-3-(hydroxymethyl)-9,10-anthracenedione Synonym
- 1,8-Dihydroxy-3-hydroxymethylanthraquinone Synonym
- 3-Hydroxymethylchrysazin Synonym
- Rhabarberone Synonym
- Aloe emodin Synonym
- Aloe-emodol Synonym
- 3-Hydroxymethylchrysazine Synonym
- NSC 38628 Synonym
- 1,8-Dihydroxy-3-(hydroxymethyl)-9,10-anthraquinone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.24 g/mol | CAS Common Chemistry |
| 270.23999999999995 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=C(O)C2C(=O)C3=C(O)C=C(C=C13)CO | CAS Common Chemistry |
| InChI | InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YDQWDHRMZQUTBA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 223.5 °C | CAS Common Chemistry |
| Name | Aloe emodin | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 94.83 Ų | RDKit |
| LogP | 1.3654999999999993 | RDKit |
| 1.3655 | RDKit | |
| Molar Refractivity | 69.00140000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 270.05282342000004 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 = 270.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H10O5.
