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Molecule
Isosilybin
CAS: 72581-71-6 · C25H22O10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 72581-71-6
- Molecular Formula
- C25H22O10
- Molecular Mass
- 482.44 g/mol
Identifiers
CAS Registry Number
72581-71-6
SMILES
COc1cc(C2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3OC2CO)ccc1O
InChI Key
FDQAOULAVFHKBX-DBMPWETRSA-N
InChI
InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-18-7-12(3-5-16(18)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20?,23-,24?,25+/m0/s1
Names and Synonyms
- Isosilybin Synonym
- 4H-1-Benzopyran-4-one, 2-[2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-1,4-benzodioxin-6-yl]-2,3-dihydro-3,5,7-trihydroxy-, (2R,3R)- Synonym
- 1,4-Benzodioxin, 4H-1-benzopyran-4-one deriv. Synonym
- (2R,3R)-2-[2,3-Dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-1,4-benzodioxin-6-yl]-2,3-dihydro-3,5,7-trihydroxy-4H-1-benzopyran-4-one Synonym
- Isosilybin Synonym
- Isosilybinin Synonym
- Isosilibinin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 482.44 g/mol | CAS Common Chemistry |
| 482.4410000000002 g/mol | RDKit | |
| 482.441 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C4OC(C5=CC=C(O)C(OC)=C5)C(OC4=C3)CO)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-18-7-12(3-5-16(18)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20?,23-,24?,25+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FDQAOULAVFHKBX-DBMPWETRSA-N | CAS Common Chemistry |
| Name | Isosilybin | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 155.14 Ų | RDKit |
| LogP | 2.3627000000000007 | RDKit |
| 2.3627 | RDKit | |
| 2.36 | chempirical lib | |
| Molar Refractivity | 119.44950000000001 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.24 | RDKit |
| Exact Mass | 482.12129690399985 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 482.44 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C25H22O10.
