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Molecule
Arctiin
CAS: 20362-31-6 · C27H34O11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 20362-31-6
- Molecular Formula
- C27H34O11
- Molecular Mass
- 534.56 g/mol
Identifiers
CAS Registry Number
20362-31-6
SMILES
COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC
InChI Key
XOJVHLIYNSOZOO-SWOBOCGESA-N
InChI
InChI=1S/C27H34O11/c1-33-18-6-4-14(10-20(18)34-2)8-16-13-36-26(32)17(16)9-15-5-7-19(21(11-15)35-3)37-27-25(31)24(30)23(29)22(12-28)38-27/h4-7,10-11,16-17,22-25,27-31H,8-9,12-13H2,1-3H3/t16-,17+,22+,23+,24-,25+,27+/m0/s1
Names and Synonyms
- Arctiin Synonym
- 2(3H)-Furanone, 4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(β-D-glucopyranosyloxy)-3-methoxyphenyl]methyl]dihydro-, (3R,4R)- Synonym
- Arctiin Synonym
- 2(3H)-Furanone, 4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(β-D-glucopyranosyloxy)-3-methoxyphenyl]methyl]dihydro-, (3R-trans)- Synonym
- (3R,4R)-4-[(3,4-Dimethoxyphenyl)methyl]-3-[[4-(β-D-glucopyranosyloxy)-3-methoxyphenyl]methyl]dihydro-2(3H)-furanone Synonym
- Arctigenin-4-glucoside Synonym
- NSC 315527 Synonym
- Arctii Synonym
- Arctin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 534.56 g/mol | CAS Common Chemistry |
| 534.5580000000002 g/mol | RDKit | |
| 534.558 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Arctiin | CAS Common Chemistry |
| Canonical SMILES | O=C1OCC(CC2=CC=C(OC)C(OC)=C2)C1CC3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC)=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C27H34O11/c1-33-18-6-4-14(10-20(18)34-2)8-16-13-36-26(32)17(16)9-15-5-7-19(21(11-15)35-3)37-27-25(31)24(30)23(29)22(12-28)38-27/h4-7,10-11,16-17,22-25,27-31H,8-9,12-13H2,1-3H3/t16-,17+,22+,23+,24-,25+,27+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XOJVHLIYNSOZOO-SWOBOCGESA-N | CAS Common Chemistry |
| Melting Point | 112 °C | CAS Common Chemistry |
| Name | Arctiin | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 153.37 Ų | RDKit |
| LogP | 0.46550000000000047 | RDKit |
| 0.4655 | RDKit | |
| Molar Refractivity | 132.2822 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5185 | RDKit |
| 0.52 | chempirical lib | |
| Exact Mass | 534.2101119079998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 534.56 g/mol. Edit any field — others recompute live.
