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Molecule
Erianin
CAS: 95041-90-0 · C18H22O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 95041-90-0
- Molecular Formula
- C18H22O5
- Molecular Mass
- 318.37 g/mol
Identifiers
CAS Registry Number
95041-90-0
SMILES
COc1ccc(CCc2cc(OC)c(OC)c(OC)c2)cc1O
InChI Key
UXDFUVFNIAJEGM-UHFFFAOYSA-N
InChI
InChI=1S/C18H22O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h7-11,19H,5-6H2,1-4H3
Names and Synonyms
- Erianin Synonym
- Phenol, 2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]- Synonym
- 2-Methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenol Synonym
- Erianin Synonym
- NSC 613744 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 318.37 g/mol | CAS Common Chemistry |
| 318.369 g/mol | RDKit | |
| Canonical SMILES | OC1=CC(=CC=C1OC)CCC2=CC(OC)=C(OC)C(OC)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H22O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h7-11,19H,5-6H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UXDFUVFNIAJEGM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Erianin | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 57.150000000000006 Ų | RDKit |
| 57.15 Ų | RDKit | |
| LogP | 3.2118000000000024 | RDKit |
| 3.2118 | RDKit | |
| 3.19 | chempirical lib | |
| Molar Refractivity | 88.16480000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 318.146723804 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 318.37 g/mol. Edit any field — others recompute live.
