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Obtusifolin
CAS: 477-85-0 | C16H12O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
477-85-0
Molecular Formula:
C16H12O5
Molecular Mass:
284.27 g/mol
Names and Synonyms:
Obtusifolin
9,10-Anthracenedione, 2,8-dihydroxy-1-methoxy-3-methyl-
Anthraquinone, 2,8-dihydroxy-1-methoxy-3-methyl-
2,8-Dihydroxy-1-methoxy-3-methyl-9,10-anthracenedione
Obtusifolin (anthraquinone)
Obtusifolin
Obtusifoline
Identifiers:
SMILES:
COc1c(O)c(C)cc2c1C(=O)c1c(O)cccc1C2=O
InChI:
InChI=1S/C16H12O5/c1-7-6-9-12(16(21-2)13(7)18)15(20)11-8(14(9)19)4-3-5-10(11)17/h3-6,17-18H,1-2H3
Key Properties
Melting Point
242-243 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.27 g/mol | CAS Common Chemistry |
| 284.26700000000005 g/mol | RDKit | |
| 284.068473484 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=C(O)C2C(=O)C=3C(OC)=C(O)C(=CC13)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H12O5/c1-7-6-9-12(16(21-2)13(7)18)15(20)11-8(14(9)19)4-3-5-10(11)17/h3-6,17-18H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NYRXUBDGDSRBGB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 242-243 °C | CAS Common Chemistry |
| Name | Obtusifolin | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 83.83000000000001 Ų | RDKit |
| LogP | 2.19022 | RDKit |
| Molar Refractivity | 74.36760000000001 | RDKit |
