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Molecule
Alkannin
CAS: 517-88-4 · C16H16O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 517-88-4
- Molecular Formula
- C16H16O5
- Molecular Mass
- 288.30 g/mol
Identifiers
CAS Registry Number
517-88-4
SMILES
CC(C)=CC[C@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChI Key
NEZONWMXZKDMKF-JTQLQIEISA-N
InChI
InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m0/s1
Names and Synonyms
- Alkannin Common Name
- 1,4-Naphthalenedione, 5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methyl-3-penten-1-yl]- Synonym
- 1,4-Naphthoquinone, 5,8-dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-, (-)- Synonym
- Alkannin Synonym
- 1,4-Naphthalenedione, 5,8-dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-, (S)- Synonym
- 1,4-Naphthalenedione, 5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methyl-3-pentenyl]- Synonym
- 5,8-Dihydroxy-2-[(1S)-1-hydroxy-4-methyl-3-penten-1-yl]-1,4-naphthalenedione Synonym
- C.I. 75530 Synonym
- Anchusin Synonym
- C.I. Natural Red 20 Synonym
- Alkanet extract Synonym
- Anchusa acid Synonym
- Alkanna red Synonym
- (-)-Alkannin Synonym
- NSC 94524 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 288.30 g/mol | CAS Common Chemistry |
| 288.29900000000004 g/mol | RDKit | |
| 288.299 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Alkannin | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(C(=O)C=2C(O)=CC=C(O)C12)C(O)CC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NEZONWMXZKDMKF-JTQLQIEISA-N | CAS Common Chemistry |
| Melting Point | 149 °C | CAS Common Chemistry |
| Name | (-)-Alkannin | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 94.83000000000001 Ų | RDKit |
| 94.83 Ų | RDKit | |
| LogP | 2.1204000000000005 | RDKit |
| 2.1204 | RDKit | |
| 2.16 | chempirical lib | |
| Molar Refractivity | 76.5704 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 288.099773612 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 288.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H16O5.
