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Molecule
Sciadopitysin
CAS: 521-34-6 · C33H24O10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 521-34-6
- Molecular Formula
- C33H24O10
- Molecular Mass
- 580.55 g/mol
Identifiers
CAS Registry Number
521-34-6
SMILES
COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(OC)cc6o5)ccc4OC)c3o2)cc1
InChI Key
YCXRBCHEOFVYEN-UHFFFAOYSA-N
InChI
InChI=1S/C33H24O10/c1-39-18-7-4-16(5-8-18)27-15-25(38)32-23(36)13-22(35)30(33(32)43-27)20-10-17(6-9-26(20)41-3)28-14-24(37)31-21(34)11-19(40-2)12-29(31)42-28/h4-15,34-36H,1-3H3
Names and Synonyms
- Sciadopitysin Common Name
- 4H-1-Benzopyran-4-one, 5,7-dihydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxo-4H-1-benzopyran-2-yl)-2-methoxyphenyl]-2-(4-methoxyphenyl)- Synonym
- 3′′′,8-Biflavone, 5,5′′,7-trihydroxy-4′,4′′′,7′′-trimethoxy- Synonym
- Sciadopitysin Synonym
- 5,7-Dihydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxo-4H-1-benzopyran-2-yl)-2-methoxyphenyl]-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one Synonym
- 7,4′,4′′′-Trimethylamentoflavone Synonym
- NSC 45108 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 580.55 g/mol | CAS Common Chemistry |
| 580.5450000000003 g/mol | RDKit | |
| 580.545 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(OC2=CC(OC)=CC(O)=C12)C=3C=CC(OC)=C(C3)C4=C(O)C=C(O)C=5C(=O)C=C(OC54)C=6C=CC(OC)=CC6 | CAS Common Chemistry |
| InChI | InChI=1S/C33H24O10/c1-39-18-7-4-16(5-8-18)27-15-25(38)32-23(36)13-22(35)30(33(32)43-27)20-10-17(6-9-26(20)41-3)28-14-24(37)31-21(34)11-19(40-2)12-29(31)42-28/h4-15,34-36H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YCXRBCHEOFVYEN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 286-287 °C (decomp) | CAS Common Chemistry |
| Name | Sciadopitysin | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 148.8 Ų | RDKit |
| 140.98 Ų | chempirical lib | |
| LogP | 6.043000000000007 | RDKit |
| 6.043 | RDKit | |
| Molar Refractivity | 159.48439999999977 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 580.136946968 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 580.55 g/mol. Edit any field — others recompute live.
