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Molecule
Apiin
CAS: 26544-34-3 · C26H28O14
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26544-34-3
- Molecular Formula
- C26H28O14
- Molecular Mass
- 564.50 g/mol
Identifiers
CAS Registry Number
26544-34-3
SMILES
O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12
InChI Key
NTDLXWMIWOECHG-YRCFQSNFSA-N
InChI
InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1
Names and Synonyms
- Apiin Synonym
- 4H-1-Benzopyran-4-one, 7-[(2-O-D-apio-β-D-furanosyl-β-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)- Synonym
- Apiin Synonym
- 7-[(2-O-D-Apio-β-D-furanosyl-β-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one Synonym
- Apigenin 7-O-β-D-apiofuranosyl(1→2)-β-D-glucopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 564.50 g/mol | CAS Common Chemistry |
| 564.4960000000002 g/mol | RDKit | |
| 564.496 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Apiin | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3OC4OCC(O)(CO)C4O)=CC(O)=C12)C=5C=CC(O)=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NTDLXWMIWOECHG-YRCFQSNFSA-N | CAS Common Chemistry |
| Melting Point | 232-233 °C | CAS Common Chemistry |
| Name | Apiin | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 228.96999999999994 Ų | RDKit |
| 228.97 Ų | RDKit | |
| 225.06 Ų | chempirical lib | |
| LogP | -1.4851999999999999 | RDKit |
| -1.4852 | RDKit | |
| Molar Refractivity | 132.29340000000002 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4231 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 564.1479055759999 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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40
20
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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 = 564.50 g/mol. Edit any field — others recompute live.
