Back to Search
Molecule
Deoxyshikonin
CAS: 43043-74-9 · C16H16O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 43043-74-9
- Molecular Formula
- C16H16O4
- Molecular Mass
- 272.30 g/mol
Identifiers
CAS Registry Number
43043-74-9
SMILES
CC(C)=CCCC1=CC(=O)c2c(O)ccc(O)c2C1=O
InChI Key
VOMDIEGPEURZJO-UHFFFAOYSA-N
InChI
InChI=1S/C16H16O4/c1-9(2)4-3-5-10-8-13(19)14-11(17)6-7-12(18)15(14)16(10)20/h4,6-8,17-18H,3,5H2,1-2H3
Names and Synonyms
- Deoxyshikonin Synonym
- 1,4-Naphthalenedione, 5,8-dihydroxy-2-(4-methyl-3-penten-1-yl)- Synonym
- 1,4-Naphthalenedione, 5,8-dihydroxy-2-(4-methyl-3-pentenyl)- Synonym
- 5,8-Dihydroxy-2-(4-methyl-3-penten-1-yl)-1,4-naphthalenedione Synonym
- Arnebin 7 Synonym
- Deoxyshikonin Synonym
- Arnebin VII Synonym
- Shikonin, deoxy- Synonym
- Deoxyalkannin Synonym
- Alkannin, deoxy- Synonym
- NSC 179184 Synonym
- 11-Deoxyalkannin Synonym
- Anhydroalkanin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.30 g/mol | CAS Common Chemistry |
| 272.3 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(C(=O)C=2C(O)=CC=C(O)C12)CCC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H16O4/c1-9(2)4-3-5-10-8-13(19)14-11(17)6-7-12(18)15(14)16(10)20/h4,6-8,17-18H,3,5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VOMDIEGPEURZJO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94-95 °C | CAS Common Chemistry |
| Name | Deoxyshikonin | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 3.1496000000000026 | RDKit |
| 3.1496 | RDKit | |
| Molar Refractivity | 75.18060000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 272.104858992 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 = 272.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H16O4.
