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Silychristin
CAS: 33889-69-9 | C25H22O10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
33889-69-9
Molecular Formula:
C25H22O10
Molecular Mass:
482.44 g/mol
Names and Synonyms:
Silychristin
4H-1-Benzopyran-4-one, 2-[(2R,3S)-2,3-dihydro-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-benzofuranyl]-2,3-dihydro-3,5,7-trihydroxy-, (2R,3R)-
4H-1-Benzopyran-4-one, 2-[2,3-dihydro-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-benzofuranyl]-2,3-dihydro-3,5,7-trihydroxy-, [2R-[2α(2R*,3S*),3β]]-
4-Chromanone, 2-[2,3-dihydro-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-benzofuranyl]-3,5,7-trihydroxy-, (2S,3S)-(+)-
(2R,3R)-2-[(2R,3S)-2,3-Dihydro-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-benzofuranyl]-2,3-dihydro-3,5,7-trihydroxy-4H-1-benzopyran-4-one
Silychristin
Silymarin II
Silicristin
Silycristin
Silichristin
Silychristin A
(+)-Silychristin
Identifiers:
SMILES:
COc1cc([C@@H]2Oc3c(O)cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3[C@H]2CO)ccc1O
InChI:
InChI=1S/C25H22O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,22-24,26-30,32H,9H2,1H3/t14-,22+,23+,24-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 482.44 g/mol | CAS Common Chemistry |
| 482.4410000000002 g/mol | RDKit | |
| 482.1212969039999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Silychristin | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C(O)=CC(O)=CC2OC(C3=CC(O)=C4OC(C5=CC=C(O)C(OC)=C5)C(C4=C3)CO)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C25H22O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,22-24,26-30,32H,9H2,1H3/t14-,22+,23+,24-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BMLIIPOXVWESJG-LMBCONBSSA-N | CAS Common Chemistry |
| Name | Silychristin | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 166.14000000000001 Ų | RDKit |
| LogP | 2.4045 | RDKit |
| Molar Refractivity | 119.4393 | RDKit |
