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Molecule
Icariside I
CAS: 56725-99-6 · C27H30O11
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56725-99-6
- Molecular Formula
- C27H30O11
- Molecular Mass
- 530.53 g/mol
Identifiers
CAS Registry Number
56725-99-6
SMILES
COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O)cc1
InChI Key
IYCPMVXIUPYNHI-WPKKLUCLSA-N
InChI
InChI=1S/C27H30O11/c1-12(2)4-9-15-17(36-27-24(34)22(32)20(30)18(11-28)37-27)10-16(29)19-21(31)23(33)25(38-26(15)19)13-5-7-14(35-3)8-6-13/h4-8,10,18,20,22,24,27-30,32-34H,9,11H2,1-3H3/t18-,20-,22+,24-,27-/m1/s1
Names and Synonyms
- Icariside I Synonym
- 4H-1-Benzopyran-4-one, 7-(β-D-glucopyranosyloxy)-3,5-dihydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)- Synonym
- 4H-1-Benzopyran-4-one, 7-(β-D-glucopyranosyloxy)-3,5-dihydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)- Synonym
- 7-(β-D-Glucopyranosyloxy)-3,5-dihydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one Synonym
- Icarisid I Synonym
- Icariside I Synonym
- Icariin I Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 530.53 g/mol | CAS Common Chemistry |
| 530.5260000000002 g/mol | RDKit | |
| 530.526 g/mol | RDKit | |
| Canonical SMILES | O=C1C(O)=C(OC=2C1=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C2CC=C(C)C)C=4C=CC(OC)=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C27H30O11/c1-12(2)4-9-15-17(36-27-24(34)22(32)20(30)18(11-28)37-27)10-16(29)19-21(31)23(33)25(38-26(15)19)13-5-7-14(35-3)8-6-13/h4-8,10,18,20,22,24,27-30,32-34H,9,11H2,1-3H3/t18-,20-,22+,24-,27-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IYCPMVXIUPYNHI-WPKKLUCLSA-N | CAS Common Chemistry |
| Melting Point | 259-260 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | Icariside I | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 179.28 Ų | RDKit |
| 175.37 Ų | chempirical lib | |
| LogP | 1.5671999999999986 | RDKit |
| 1.5672 | RDKit | |
| Molar Refractivity | 135.33180000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3704 | RDKit |
| 0.37 | chempirical lib | |
| Exact Mass | 530.1788117799998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 530.53 g/mol. Edit any field — others recompute live.
