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Molecule
Silydianin
CAS: 29782-68-1 · C25H22O10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 29782-68-1
- Molecular Formula
- C25H22O10
- Molecular Mass
- 482.44 g/mol
Identifiers
CAS Registry Number
29782-68-1
SMILES
COc1cc([C@@H]2[C@H]3CO[C@@]4(O)C(=O)[C@@H]2C=C([C@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@@H]34)ccc1O
InChI Key
CYGIJEJDYJOUAN-JSGXPVSSSA-N
InChI
InChI=1S/C25H22O10/c1-33-16-4-9(2-3-14(16)27)18-11-7-12(20-13(18)8-34-25(20,32)24(11)31)23-22(30)21(29)19-15(28)5-10(26)6-17(19)35-23/h2-7,11,13,18,20,22-23,26-28,30,32H,8H2,1H3/t11-,13-,18+,20+,22+,23-,25-/m1/s1
Names and Synonyms
- Silydianin Synonym
- 3,6-Methanobenzofuran-7(6H)-one, 4-[(2R,3R)-3,4-dihydro-3,5,7-trihydroxy-4-oxo-2H-1-benzopyran-2-yl]-2,3,3a,7a-tetrahydro-7a-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-, (3R,3aR,6R,7aR,8R)- Synonym
- 3,6-Methanobenzofuran-7(6αH)-one, 2,3α,3aα,7a-tetrahydro-7aα-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-4-(3α,5,7-trihydroxy-4-oxo-2β-chromanyl)-, (+)- Synonym
- 3,6-Methanobenzofuran-7(6H)-one, 4-(3,4-dihydro-3,5,7-trihydroxy-4-oxo-2H-1-benzopyran-2-yl)-2,3,3a,7a-tetrahydro-7a-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-, [3R-[3α,3aβ,4(2R*,3R*),6α,7aβ,8R*]]- Synonym
- (3R,3aR,6R,7aR,8R)-4-[(2R,3R)-3,4-Dihydro-3,5,7-trihydroxy-4-oxo-2H-1-benzopyran-2-yl]-2,3,3a,7a-tetrahydro-7a-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-3,6-methanobenzofuran-7(6H)-one Synonym
- Silydianin Synonym
- Silidianine Synonym
- Silidianin 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=CC4C(=O)C5(O)OCC(C4C6=CC=C(O)C(OC)=C6)C35)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C25H22O10/c1-33-16-4-9(2-3-14(16)27)18-11-7-12(20-13(18)8-34-25(20,32)24(11)31)23-22(30)21(29)19-15(28)5-10(26)6-17(19)35-23/h2-7,11,13,18,20,22-23,26-28,30,32H,8H2,1H3/t11-,13-,18+,20+,22+,23-,25-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CYGIJEJDYJOUAN-JSGXPVSSSA-N | CAS Common Chemistry |
| Melting Point | 185-187 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | Silydianin | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 162.98 Ų | RDKit |
| LogP | 0.9904999999999995 | RDKit |
| 0.9905 | RDKit | |
| Molar Refractivity | 116.38650000000003 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.36 | 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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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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40
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.
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MW = 482.44 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C25H22O10.
