Back to Search
Molecule
(+)-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
Identifiers
CAS Registry Number
545-48-2
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 Key
PSZDOEIIIJFCFE-OSQDELBUSA-N
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
Names and Synonyms
- (+)-Erythrodiol Common Name
- Olean-12-ene-3,28-diol, (3β)- Synonym
- Olean-12-ene-3β,28-diol Synonym
- Erythrodiol Synonym
- (3β)-Olean-12-ene-3,28-diol Synonym
- (+)-Erythrodiol Synonym
- 3β,28-Dihydroxyolean-12-ene Synonym
- 3β-Erythrodiol Synonym
- Oleanolic alcohol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 442.73 g/mol | CAS Common Chemistry |
| 442.7280000000003 g/mol | RDKit | |
| 442.728 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 |
| 7.1413 | RDKit | |
| Molar Refractivity | 132.13160000000005 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9333 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 442.38108084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 442.73 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C30H50O2.
