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Molecule
Arctigenin
CAS: 7770-78-7 · C21H24O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7770-78-7
- Molecular Formula
- C21H24O6
- Molecular Mass
- 372.42 g/mol
Identifiers
CAS Registry Number
7770-78-7
SMILES
COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)ccc1O
InChI Key
NQWVSMVXKMHKTF-JKSUJKDBSA-N
InChI
InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1
Names and Synonyms
- Arctigenin Synonym
- 2(3H)-Furanone, 4-[(3,4-dimethoxyphenyl)methyl]dihydro-3-[(4-hydroxy-3-methoxyphenyl)methyl]-, (3R,4R)- Synonym
- 2(3H)-Furanone, 4-[(3,4-dimethoxyphenyl)methyl]dihydro-3-[(4-hydroxy-3-methoxyphenyl)methyl]-, (3R-trans)- Synonym
- (3R,4R)-4-[(3,4-Dimethoxyphenyl)methyl]dihydro-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2(3H)-furanone Synonym
- Arctigenin Synonym
- (-)-Arctigenin Synonym
- Arctidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 372.42 g/mol | CAS Common Chemistry |
| 372.4170000000001 g/mol | RDKit | |
| 372.417 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Arctigenin | CAS Common Chemistry |
| Canonical SMILES | O=C1OCC(CC2=CC=C(OC)C(OC)=C2)C1CC3=CC=C(O)C(OC)=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NQWVSMVXKMHKTF-JKSUJKDBSA-N | CAS Common Chemistry |
| Melting Point | 100-101 °C | CAS Common Chemistry |
| Name | (-)-Arctigenin | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.22000000000001 Ų | RDKit |
| 74.22 Ų | RDKit | |
| LogP | 2.992400000000002 | RDKit |
| 2.9924 | RDKit | |
| Molar Refractivity | 99.55180000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.381 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 372.15728848799995 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.
External Resources
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MW = 372.42 g/mol. Edit any field — others recompute live.
