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Molecule
Β,Β-Dimethylacrylshikonin
CAS: 24502-79-2 · C21H22O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 24502-79-2
- Molecular Formula
- C21H22O6
- Molecular Mass
- 370.40 g/mol
Identifiers
CAS Registry Number
24502-79-2
SMILES
CC(C)=CC[C@@H](OC(=O)C=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChI Key
BATBOVZTQBLKIL-QGZVFWFLSA-N
InChI
InChI=1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3/t17-/m1/s1
Names and Synonyms
- Β,Β-Dimethylacrylshikonin Synonym
- 2-Butenoic acid, 3-methyl-, (1R)-1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-penten-1-yl ester Synonym
- 2-Butenoic acid, 3-methyl-, 1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester, (R)- Synonym
- 2-Butenoic acid, 3-methyl-, (1R)-1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester Synonym
- β,β-Dimethylacrylshikonin Synonym
- Shikonin β,β-dimethylacrylate Synonym
- Isoarnebin I Synonym
- [(1R)-1-(5,8-Dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 370.40 g/mol | CAS Common Chemistry |
| 370.4010000000001 g/mol | RDKit | |
| 370.401 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C1=CC(=O)C=2C(O)=CC=C(O)C2C1=O)CC=C(C)C)C=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3/t17-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BATBOVZTQBLKIL-QGZVFWFLSA-N | CAS Common Chemistry |
| Name | β,β-Dimethylacrylshikonin | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 100.9 Ų | RDKit |
| LogP | 3.6375000000000033 | RDKit |
| 3.6375 | RDKit | |
| Molar Refractivity | 99.87460000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 370.14163842399995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 370.40 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H22O6.
