Back to Search
Molecule
Baicalein 7-O-Diglucoside
CAS: 114482-86-9 · C27H30O15
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 114482-86-9
- Molecular Formula
- C27H30O15
- Molecular Mass
- 594.52 g/mol
Identifiers
CAS Registry Number
114482-86-9
SMILES
O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c12
InChI Key
HAYLVXFWJCKKDW-IJTBWITGSA-N
InChI
InChI=1S/C27H30O15/c28-8-15-19(31)22(34)24(36)26(41-15)38-9-16-20(32)23(35)25(37)27(42-16)40-14-7-13-17(21(33)18(14)30)11(29)6-12(39-13)10-4-2-1-3-5-10/h1-7,15-16,19-20,22-28,30-37H,8-9H2/t15-,16-,19-,20-,22+,23+,24-,25-,26-,27-/m1/s1
Names and Synonyms
- Baicalein 7-O-Diglucoside Synonym
- 4H-1-Benzopyran-4-one, 7-[(6-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-5,6-dihydroxy-2-phenyl- Synonym
- 7-[(6-O-β-D-Glucopyranosyl-β-D-glucopyranosyl)oxy]-5,6-dihydroxy-2-phenyl-4H-1-benzopyran-4-one Synonym
- Baicalein 7-O-β-gentiobioside Synonym
- Baicalein 7-O-diglucoside Synonym
- Oroxin B Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 594.52 g/mol | CAS Common Chemistry |
| 594.5220000000002 g/mol | RDKit | |
| 594.522 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(OC2=CC(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)=C(O)C(O)=C12)C=5C=CC=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C27H30O15/c28-8-15-19(31)22(34)24(36)26(41-15)38-9-16-20(32)23(35)25(37)27(42-16)40-14-7-13-17(21(33)18(14)30)11(29)6-12(39-13)10-4-2-1-3-5-10/h1-7,15-16,19-20,22-28,30-37H,8-9H2/t15-,16-,19-,20-,22+,23+,24-,25-,26-,27-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HAYLVXFWJCKKDW-IJTBWITGSA-N | CAS Common Chemistry |
| Name | Baicalein 7-O-diglucoside | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 15 | RDKit |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 249.19999999999996 Ų | RDKit |
| 249.2 Ų | RDKit | |
| 245.29 Ų | chempirical lib | |
| LogP | -2.1259000000000006 | RDKit |
| -2.1259 | RDKit | |
| Molar Refractivity | 138.27820000000006 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 594.1584702599998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 594.52 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C27H30O15.
