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Molecule
Flavanomarein
CAS: 577-38-8 · C21H22O11
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 577-38-8
- Molecular Formula
- C21H22O11
- Molecular Mass
- 450.40 g/mol
Identifiers
CAS Registry Number
577-38-8
SMILES
O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2c1ccc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c2O
InChI Key
DGGOLFCPSUVVHX-RTHJTPBESA-N
InChI
InChI=1S/C21H22O11/c22-7-15-16(26)18(28)19(29)21(32-15)31-13-4-2-9-11(24)6-14(30-20(9)17(13)27)8-1-3-10(23)12(25)5-8/h1-5,14-16,18-19,21-23,25-29H,6-7H2/t14-,15+,16+,18-,19+,21+/m0/s1
Names and Synonyms
- Flavanomarein Common Name
- 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(β-D-glucopyranosyloxy)-2,3-dihydro-8-hydroxy-, (2S)- Synonym
- Flavanone, 3′,4′,7,8-tetrahydroxy-, 7-D-glucopyranoside Synonym
- 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(β-D-glucopyranosyloxy)-2,3-dihydro-8-hydroxy-, (S)- Synonym
- (2S)-2-(3,4-Dihydroxyphenyl)-7-(β-D-glucopyranosyloxy)-2,3-dihydro-8-hydroxy-4H-1-benzopyran-4-one Synonym
- Flavanomarein Synonym
- Flavonomarein Synonym
- Flavomarein Synonym
- Isookanin 7-O-β-D-glucopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 450.40 g/mol | CAS Common Chemistry |
| 450.39600000000013 g/mol | RDKit | |
| 450.396 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2OC(C4=CC=C(O)C(O)=C4)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H22O11/c22-7-15-16(26)18(28)19(29)21(32-15)31-13-4-2-9-11(24)6-14(30-20(9)17(13)27)8-1-3-10(23)12(25)5-8/h1-5,14-16,18-19,21-23,25-29H,6-7H2/t14-,15+,16+,18-,19+,21+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DGGOLFCPSUVVHX-RTHJTPBESA-N | CAS Common Chemistry |
| Melting Point | 237-243 °C | CAS Common Chemistry |
| Name | Flavanomarein | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 186.37 Ų | RDKit |
| LogP | -0.31140000000000034 | RDKit |
| -0.3114 | RDKit | |
| Molar Refractivity | 104.59010000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.381 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 450.1162115239999 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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| 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 = 450.40 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H22O11.
