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(+)-Erythrodiol
CAS: 545-48-2 | C30H50O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
545-48-2
Molecular Formula:
C30H50O2
Molecular Mass:
442.73 g/mol
Names and Synonyms:
(+)-Erythrodiol
Olean-12-ene-3,28-diol, (3β)-
Olean-12-ene-3β,28-diol
Erythrodiol
(3β)-Olean-12-ene-3,28-diol
(+)-Erythrodiol
3β,28-Dihydroxyolean-12-ene
3β-Erythrodiol
Oleanolic alcohol
Identifiers:
SMILES:
CC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChI:
InChI=1S/C30H50O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22-,23+,24-,27-,28+,29+,30+/m0/s1
Key Properties
Melting Point
231 °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 | 442.73 g/mol | CAS Common Chemistry |
| 442.7280000000003 g/mol | RDKit | |
| 442.38108084 g/mol | RDKit | |
| Canonical SMILES | OCC12CCC(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C30H50O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22-,23+,24-,27-,28+,29+,30+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PSZDOEIIIJFCFE-OSQDELBUSA-N | CAS Common Chemistry |
| Melting Point | 231 °C | CAS Common Chemistry |
| Name | (+)-Erythrodiol | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 7.141300000000009 | RDKit |
| Molar Refractivity | 132.13160000000005 | RDKit |
