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Molecule
Acetylshikonin
CAS: 24502-78-1 · C18H18O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 24502-78-1
- Molecular Formula
- C18H18O6
- Molecular Mass
- 330.34 g/mol
Identifiers
CAS Registry Number
24502-78-1
SMILES
CC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChI Key
WNFXUXZJJKTDOZ-OAHLLOKOSA-N
InChI
InChI=1S/C18H18O6/c1-9(2)4-7-15(24-10(3)19)11-8-14(22)16-12(20)5-6-13(21)17(16)18(11)23/h4-6,8,15,20-21H,7H2,1-3H3/t15-/m1/s1
Names and Synonyms
- Acetylshikonin Synonym
- 1,4-Naphthalenedione, 2-[(1R)-1-(acetyloxy)-4-methyl-3-penten-1-yl]-5,8-dihydroxy- Synonym
- 1,4-Naphthoquinone, 5,8-dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-, 2-acetate, (+)- Synonym
- 1,4-Naphthalenedione, 2-[1-(acetyloxy)-4-methyl-3-pentenyl]-5,8-dihydroxy-, (R)- Synonym
- 1,4-Naphthalenedione, 2-[(1R)-1-(acetyloxy)-4-methyl-3-pentenyl]-5,8-dihydroxy- Synonym
- 2-[(1R)-1-(Acetyloxy)-4-methyl-3-penten-1-yl]-5,8-dihydroxy-1,4-naphthalenedione Synonym
- Acetylshikonin Synonym
- NSC 110199 Synonym
- (R)-1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 330.34 g/mol | CAS Common Chemistry |
| 330.33600000000007 g/mol | RDKit | |
| 330.336 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(C(=O)C=2C(O)=CC=C(O)C12)C(OC(=O)C)CC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H18O6/c1-9(2)4-7-15(24-10(3)19)11-8-14(22)16-12(20)5-6-13(21)17(16)18(11)23/h4-6,8,15,20-21H,7H2,1-3H3/t15-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WNFXUXZJJKTDOZ-OAHLLOKOSA-N | CAS Common Chemistry |
| Name | Acetylshikonin | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 100.9 Ų | RDKit |
| LogP | 2.6912000000000016 | RDKit |
| 2.6912 | RDKit | |
| Molar Refractivity | 86.11760000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2778 | RDKit |
| 0.28 | chempirical lib | |
| Exact Mass | 330.11033829599995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 330.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H18O6.
