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Dihydrocurcumin
CAS: 76474-56-1 | C21H22O6
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
76474-56-1
Molecular Formula:
C21H22O6
Molecular Mass:
370.40 g/mol
Names and Synonyms:
Dihydrocurcumin
4,6-Heptadien-3-one, 5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-, (4Z,6E)-
4,6-Heptadien-3-one, 5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-, (Z,E)-
(4Z,6E)-5-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4,6-heptadien-3-one
Dihydrocurcumin
Letestuianin B
Identifiers:
SMILES:
COc1cc(/C=C/C(O)=C/C(=O)CCc2ccc(O)c(OC)c2)ccc1O
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-
Key Properties
Melting Point
179-180 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 370.40 g/mol | CAS Common Chemistry |
| 370.40100000000007 g/mol | RDKit | |
| 370.14163842399995 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 |
| LogP | 3.7720000000000025 | RDKit |
| Molar Refractivity | 102.39140000000002 | RDKit |
