Back to Search
Molecule
Dihydrocurcumin
CAS: 76474-56-1 · C21H22O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 76474-56-1
- Molecular Formula
- C21H22O6
- Molecular Mass
- 370.40 g/mol
Identifiers
CAS Registry Number
76474-56-1
SMILES
COc1cc(/C=C/C(O)=C/C(=O)CCc2ccc(O)c(OC)c2)ccc1O
InChI Key
BWHPKBOLJFNCPW-YJNULWIISA-N
InChI
InChI=1S/C21H22O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3,5-7,9-13,22,24-25H,4,8H2,1-2H3/b7-3+,16-13-
Names and Synonyms
- Dihydrocurcumin Synonym
- 4,6-Heptadien-3-one, 5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-, (4Z,6E)- Synonym
- 4,6-Heptadien-3-one, 5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-, (Z,E)- Synonym
- (4Z,6E)-5-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4,6-heptadien-3-one Synonym
- Dihydrocurcumin Synonym
- Letestuianin B Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 370.40 g/mol | CAS Common Chemistry |
| 370.40100000000007 g/mol | RDKit | |
| 370.401 g/mol | RDKit | |
| Canonical SMILES | O=C(C=C(O)C=CC1=CC=C(O)C(OC)=C1)CCC2=CC=C(O)C(OC)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C21H22O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3,5-7,9-13,22,24-25H,4,8H2,1-2H3/b7-3+,16-13- | CAS Common Chemistry |
| InChI Key | InChIKey=BWHPKBOLJFNCPW-YJNULWIISA-N | CAS Common Chemistry |
| Melting Point | 179-180 °C | CAS Common Chemistry |
| Name | Dihydrocurcumin | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 96.22000000000001 Ų | RDKit |
| 96.22 Ų | RDKit | |
| LogP | 3.7720000000000025 | RDKit |
| 3.772 | RDKit | |
| Molar Refractivity | 102.39140000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1905 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 370.14163842399995 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 = 370.40 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H22O6.
