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Molecule
Silychristin
CAS: 33889-69-9 · C25H22O10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33889-69-9
- Molecular Formula
- C25H22O10
- Molecular Mass
- 482.44 g/mol
Identifiers
CAS Registry Number
33889-69-9
SMILES
COc1cc([C@@H]2Oc3c(O)cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3[C@H]2CO)ccc1O
InChI Key
BMLIIPOXVWESJG-LMBCONBSSA-N
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
Names and Synonyms
- Silychristin Synonym
- 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)- Synonym
- 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]]- Synonym
- 4-Chromanone, 2-[2,3-dihydro-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-benzofuranyl]-3,5,7-trihydroxy-, (2S,3S)-(+)- Synonym
- (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 Synonym
- Silychristin Synonym
- Silymarin II Synonym
- Silicristin Synonym
- Silycristin Synonym
- Silichristin Synonym
- Silychristin A Synonym
- (+)-Silychristin 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 | |
| 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 |
| 166.14 Ų | RDKit | |
| LogP | 2.4045 | RDKit |
| 2.36 | chempirical lib | |
| Molar Refractivity | 119.4393 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.24 | RDKit |
| Exact Mass | 482.1212969039999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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.
External Resources
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MW = 482.44 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C25H22O10.
