Back to Search
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
Names and Synonyms:
Erianin
Phenol, 2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]-
2-Methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenol
Erianin
NSC 613744
Identifiers:
SMILES:
COc1ccc(CCc2cc(OC)c(OC)c(OC)c2)cc1O
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
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 | 318.37 g/mol | CAS Common Chemistry |
| 318.369 g/mol | RDKit | |
| 318.146723804 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 |
| LogP | 3.2118000000000024 | RDKit |
| Molar Refractivity | 88.16480000000006 | RDKit |
