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Molecule
Icariside Ii
CAS: 113558-15-9 · C27H30O10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 113558-15-9
- Molecular Formula
- C27H30O10
- Molecular Mass
- 514.53 g/mol
Identifiers
CAS Registry Number
113558-15-9
SMILES
COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1
InChI Key
NGMYNFJANBHLKA-LVKFHIPRSA-N
InChI
InChI=1S/C27H30O10/c1-12(2)5-10-16-17(28)11-18(29)19-21(31)26(37-27-23(33)22(32)20(30)13(3)35-27)24(36-25(16)19)14-6-8-15(34-4)9-7-14/h5-9,11,13,20,22-23,27-30,32-33H,10H2,1-4H3/t13-,20-,22+,23+,27-/m0/s1
Names and Synonyms
- Icariside Ii Common Name
- 4H-1-Benzopyran-4-one, 3-[(6-deoxy-α-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)- Synonym
- 4H-1-Benzopyran-4-one, 3-[(6-deoxy-α-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)- Synonym
- 3-[(6-Deoxy-α-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one Synonym
- Icariside II Synonym
- Baohuoside I Synonym
- Baohuoside 1 Synonym
- Icariin II Synonym
- Baohuside I Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 514.53 g/mol | CAS Common Chemistry |
| 514.5270000000003 g/mol | RDKit | |
| 514.527 g/mol | RDKit | |
| Canonical SMILES | O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC=3C1=C(O)C=C(O)C3CC=C(C)C)C=4C=CC(OC)=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C27H30O10/c1-12(2)5-10-16-17(28)11-18(29)19-21(31)26(37-27-23(33)22(32)20(30)13(3)35-27)24(36-25(16)19)14-6-8-15(34-4)9-7-14/h5-9,11,13,20,22-23,27-30,32-33H,10H2,1-4H3/t13-,20-,22+,23+,27-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NGMYNFJANBHLKA-LVKFHIPRSA-N | CAS Common Chemistry |
| Melting Point | 202-203 °C | CAS Common Chemistry |
| Name | Icariside II | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 159.05 Ų | RDKit |
| 155.14 Ų | chempirical lib | |
| LogP | 2.5948 | RDKit |
| Molar Refractivity | 133.92 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3704 | RDKit |
| 0.37 | chempirical lib | |
| Exact Mass | 514.1838971599999 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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| 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 = 514.53 g/mol. Edit any field — others recompute live.
