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Molecule
22-Dihydroergocalciferol
CAS: 511-28-4 · C28H46O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 511-28-4
- Molecular Formula
- C28H46O
- Molecular Mass
- 398.68 g/mol
Identifiers
CAS Registry Number
511-28-4
SMILES
C=C1CC[C@H](O)C/C1=C/C=C1CCC[C@]2(C)[C@@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@@H]12
InChI Key
DIPPFEXMRDPFBK-JPWDPSJFSA-N
InChI
InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h12-13,19-20,22,25-27,29H,4,7-11,14-18H2,1-3,5-6H3/b23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1
Names and Synonyms
- 22-Dihydroergocalciferol Systematic Name
- Ergocalciferol, 22,23-dihydro- Synonym
- (1S,3Z)-4-Methylene-3-[(2E)-2-[(1R,3aS,7aR)-octahydro-7a-methyl-1-[(1R,4S)-1,4,5-trimethylhexyl]-4H-inden-4-ylidene]ethylidene]cyclohexanol Synonym
- 22,23-Dihydrovitamin D2 Synonym
- 22,23-Dihydroergocalciferol Synonym
- 24S-Methylcalciol Synonym
- 22,23-Dihydroercalciol Synonym
- Cyclohexanol, 4-methylene-3-[(2E)-2-[(1R,3aS,7aR)-octahydro-7a-methyl-1-[(1R,4S)-1,4,5-trimethylhexyl]-4H-inden-4-ylidene]ethylidene]-, (1S,3Z)- Synonym
- Vitamin D4 Synonym
- 9,10-Secoergosta-5,7,10(19)-trien-3-ol, (3β,5Z,7E)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 398.68 g/mol | CAS Common Chemistry |
| 398.6750000000002 g/mol | RDKit | |
| 398.675 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/22-Dihydroergocalciferol | CAS Common Chemistry |
| Canonical SMILES | OC1CC(=CC=C2CCCC3(C)C2CCC3C(C)CCC(C)C(C)C)C(=C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h12-13,19-20,22,25-27,29H,4,7-11,14-18H2,1-3,5-6H3/b23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DIPPFEXMRDPFBK-JPWDPSJFSA-N | CAS Common Chemistry |
| Melting Point | 97 °C | CAS Common Chemistry |
| Name | Vitamin D4 | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 7.865000000000008 | RDKit |
| 7.865 | RDKit | |
| Molar Refractivity | 125.7358000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7857 | RDKit |
| 0.79 | chempirical lib | |
| Exact Mass | 398.354866092 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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.
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MW = 398.68 g/mol. Edit any field — others recompute live.
