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Molecule
Skullcapflavone Ii
CAS: 55084-08-7 · C19H18O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 55084-08-7
- Molecular Formula
- C19H18O8
- Molecular Mass
- 374.35 g/mol
Identifiers
CAS Registry Number
55084-08-7
SMILES
COc1cccc(O)c1-c1cc(=O)c2c(O)c(OC)c(OC)c(OC)c2o1
InChI Key
GMQFOKBGMKVUQZ-UHFFFAOYSA-N
InChI
InChI=1S/C19H18O8/c1-23-11-7-5-6-9(20)13(11)12-8-10(21)14-15(22)17(24-2)19(26-4)18(25-3)16(14)27-12/h5-8,20,22H,1-4H3
Names and Synonyms
- Skullcapflavone Ii Common Name
- 4H-1-Benzopyran-4-one, 5-hydroxy-2-(2-hydroxy-6-methoxyphenyl)-6,7,8-trimethoxy- Synonym
- 5-Hydroxy-2-(2-hydroxy-6-methoxyphenyl)-6,7,8-trimethoxy-4H-1-benzopyran-4-one Synonym
- Skullcapflavone II Synonym
- Neobaicalein Synonym
- 5,6′-Dihydroxy-6,7,8,2′-tetramethoxyflavone Synonym
- 2′,5-Dihydroxy-6,6′,7,8-tetramethoxyflavone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 374.35 g/mol | CAS Common Chemistry |
| 374.34500000000014 g/mol | RDKit | |
| 374.345 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(OC2=C(OC)C(OC)=C(OC)C(O)=C12)C=3C(O)=CC=CC3OC | CAS Common Chemistry |
| InChI | InChI=1S/C19H18O8/c1-23-11-7-5-6-9(20)13(11)12-8-10(21)14-15(22)17(24-2)19(26-4)18(25-3)16(14)27-12/h5-8,20,22H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GMQFOKBGMKVUQZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Skullcapflavone II | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 107.59000000000002 Ų | RDKit |
| 107.59 Ų | RDKit | |
| 103.68 Ų | chempirical lib | |
| LogP | 2.9056000000000006 | RDKit |
| 2.9056 | RDKit | |
| Molar Refractivity | 97.45760000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2105 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 374.10016753599996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| 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.
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MW = 374.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H18O8.
