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Molecule
Hydroxysafflor Yellow A
CAS: 78281-02-4 · C27H32O16
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 78281-02-4
- Molecular Formula
- C27H32O16
- Molecular Mass
- 612.54 g/mol
Identifiers
CAS Registry Number
78281-02-4
SMILES
O=C(/C=C/c1ccc(O)cc1)C1=C(O)C(O)([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O
InChI Key
LIPJRCGLQNIXGO-ONZBGLOFSA-N
InChI
InChI=1S/C27H32O16/c28-7-12-16(32)19(35)21(37)23(42-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(39)27(41,25(15)40)26-22(38)20(36)17(33)13(8-29)43-26/h1-6,12-13,16-17,19-23,26,28-30,32-33,35-41H,7-8H2/b6-3+/t12-,13-,16-,17-,19+,20+,21-,22-,23+,26-,27?/m1/s1
Names and Synonyms
- Hydroxysafflor Yellow A Common Name
- 2,5-Cyclohexadien-1-one, 2,4-di-β-D-glucopyranosyl-3,4,5-trihydroxy-6-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]- Synonym
- 2,5-Cyclohexadien-1-one, 2,4-di-β-D-glucopyranosyl-3,4,5-trihydroxy-6-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]- Synonym
- 2,4-Di-β-D-glucopyranosyl-3,4,5-trihydroxy-6-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-2,5-cyclohexadien-1-one Synonym
- Safflomin A Synonym
- Hydroxysafflor yellow A Synonym
- HSYA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 612.54 g/mol | CAS Common Chemistry |
| 612.5370000000004 g/mol | RDKit | |
| 612.537 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CC1=CC=C(O)C=C1)C=2C(=O)C(=C(O)C(O)(C2O)C3OC(CO)C(O)C(O)C3O)C4OC(CO)C(O)C(O)C4O | CAS Common Chemistry |
| InChI | InChI=1S/C27H32O16/c28-7-12-16(32)19(35)21(37)23(42-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(39)27(41,25(15)40)26-22(38)20(36)17(33)13(8-29)43-26/h1-6,12-13,16-17,19-23,26,28-30,32-33,35-41H,7-8H2/b6-3+/t12-,13-,16-,17-,19+,20+,21-,22-,23+,26-,27?/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LIPJRCGLQNIXGO-ONZBGLOFSA-N | CAS Common Chemistry |
| Melting Point | 184-186 °C | CAS Common Chemistry |
| Name | Hydroxysafflor yellow A | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 16 | RDKit |
| Hydrogen Bond Donors | 12 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 295.35999999999996 Ų | RDKit |
| 295.36 Ų | RDKit | |
| LogP | -4.402699999999991 | RDKit |
| -4.4027 | RDKit | |
| Molar Refractivity | 138.9486 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4815 | RDKit |
| 0.48 | chempirical lib | |
| Exact Mass | 612.1690349439999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 612.54 g/mol. Edit any field — others recompute live.
