Back to Search
Molecule
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
Identifiers
CAS Registry Number
477-85-0
SMILES
COc1c(O)c(C)cc2c1C(=O)c1c(O)cccc1C2=O
InChI Key
NYRXUBDGDSRBGB-UHFFFAOYSA-N
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
Names and Synonyms
- Obtusifolin Synonym
- 9,10-Anthracenedione, 2,8-dihydroxy-1-methoxy-3-methyl- Synonym
- Anthraquinone, 2,8-dihydroxy-1-methoxy-3-methyl- Synonym
- 2,8-Dihydroxy-1-methoxy-3-methyl-9,10-anthracenedione Synonym
- Obtusifolin (anthraquinone) Synonym
- Obtusifolin Synonym
- Obtusifoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.27 g/mol | CAS Common Chemistry |
| 284.26700000000005 g/mol | RDKit | |
| 284.267 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 |
| 83.83 Ų | RDKit | |
| LogP | 2.19022 | RDKit |
| 2.1902 | RDKit | |
| Molar Refractivity | 74.36760000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 284.068473484 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
Convert
Quick conversion
MW = 284.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H12O5.
