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Molecule
Aromadendrin
CAS: 480-20-6 · C15H12O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 480-20-6
- Molecular Formula
- C15H12O6
- Molecular Mass
- 288.26 g/mol
Identifiers
CAS Registry Number
480-20-6
SMILES
O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@H]1O
InChI Key
PADQINQHPQKXNL-LSDHHAIUSA-N
InChI
InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m0/s1
Names and Synonyms
- Aromadendrin Synonym
- 4H-1-Benzopyran-4-one, 2,3-dihydro-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-, (2R,3R)- Synonym
- Flavanone, 3,4′,5,7-tetrahydroxy- Synonym
- 4H-1-Benzopyran-4-one, 2,3-dihydro-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-, (2R-trans)- Synonym
- (2R,3R)-2,3-Dihydro-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one Synonym
- Aromadendrin Synonym
- Aromadendrol Synonym
- Dihydrokaempferol Synonym
- Katuranin Synonym
- Aromadendrine Synonym
- (+)-Dihydrokaempferol Synonym
- 3,4′,5,7-Tetrahydroxyflavanone Synonym
- (+)-Aromadendrin Synonym
- (2R,3R)-Katuranin Synonym
- (2R,3R)-3,4′,5,7-Tetrahydroxyflavanone Synonym
- (+)-(2R,3R)-Dihydrokaempferol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 288.26 g/mol | CAS Common Chemistry |
| 288.255 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Aromadendrin | CAS Common Chemistry |
| Boiling Point | 139-140 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PADQINQHPQKXNL-LSDHHAIUSA-N | CAS Common Chemistry |
| Melting Point | 54-59 °C | CAS Common Chemistry |
| Name | Dihydrokaempferol | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 107.22000000000001 Ų | RDKit |
| 107.22 Ų | RDKit | |
| LogP | 1.4806999999999992 | RDKit |
| 1.4807 | RDKit | |
| Molar Refractivity | 71.58470000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 288.063388104 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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140
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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.
External Resources
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MW = 288.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H12O6.
