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Molecule
Bolandiol
CAS: 19793-20-5 · C18H28O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 19793-20-5
- Molecular Formula
- C18H28O2
- Molecular Mass
- 276.42 g/mol
Identifiers
CAS Registry Number
19793-20-5
SMILES
C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@@H]43)[C@@H]1CC[C@@H]2O
InChI Key
CMXKUJNZWYTFJN-XFUVECHXSA-N
InChI
InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,12-17,19-20H,2-9H2,1H3/t12-,13-,14+,15+,16-,17-,18-/m0/s1
Names and Synonyms
- Bolandiol Common Name
- Estr-4-ene-3,17-diol, (3β,17β)- Synonym
- Estr-4-ene-3β,17β-diol Synonym
- (3β,17β)-Estr-4-ene-3,17-diol Synonym
- Δ4-Estrene-3β,17β-diol Synonym
- Bolandiol Synonym
- 19-Nor-4-androstene-3β,17β-diol Synonym
- Norandrodiol Select 300 Synonym
- 19-Norandrostenediol Synonym
- 19-Nor-4-androstenediol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 276.42 g/mol | CAS Common Chemistry |
| 276.41999999999996 g/mol | RDKit | |
| Canonical SMILES | OC1C=C2CCC3C(CCC4(C)C(O)CCC34)C2CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,12-17,19-20H,2-9H2,1H3/t12-,13-,14+,15+,16-,17-,18-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CMXKUJNZWYTFJN-XFUVECHXSA-N | CAS Common Chemistry |
| Melting Point | 169-172 °C | CAS Common Chemistry |
| Name | Bolandiol | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 3.280900000000002 | RDKit |
| 3.2809 | RDKit | |
| Molar Refractivity | 79.09960000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 276.208930136 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 276.42 g/mol. Edit any field — others recompute live.
