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Molecule
(+)-Vitamin D2
CAS: 50-14-6 · C28H44O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 50-14-6
- Molecular Formula
- C28H44O
- Molecular Mass
- 396.66 g/mol
Identifiers
CAS Registry Number
50-14-6
SMILES
C=C1CC[C@H](O)C/C1=C/C=C1CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12
InChI Key
MECHNRXZTMCUDQ-RKHKHRCZSA-N
InChI
InChI=1S/C28H44O/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/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1
Names and Synonyms
- (+)-Vitamin D2 Common Name
- Cyclohexanol, 4-methylene-3-[(2E)-2-[(1R,3aS,7aR)-octahydro-7a-methyl-1-[(1R,2E,4R)-1,4,5-trimethyl-2-hexen-1-yl]-4H-inden-4-ylidene]ethylidene]-, (1S,3Z)- Synonym
- Ergocalciferol Synonym
- 9,10-Secoergosta-5,7,10(19),22-tetraen-3-ol, (3β,5Z,7E,22E)- Synonym
- Cyclohexanol, 4-methylene-3-[2-[tetrahydro-7a-methyl-1-(1,4,5-trimethyl-2-hexenyl)-4(3aH)-indanylidene]ethylidene]- Synonym
- (1S,3Z)-4-Methylene-3-[(2E)-2-[(1R,3aS,7aR)-octahydro-7a-methyl-1-[(1R,2E,4R)-1,4,5-trimethyl-2-hexen-1-yl]-4H-inden-4-ylidene]ethylidene]cyclohexanol Synonym
- D-Arthin Synonym
- Calciferol Synonym
- Condocaps Synonym
- Condol Synonym
- Crystallina Synonym
- Davitamon D Synonym
- Davitin Synonym
- Decaps Synonym
- Dee-Osterol Synonym
- Dee-Ron Synonym
- Dee-Ronal Synonym
- Deratol Synonym
- Deltalin Synonym
- Detalup Synonym
- Diactol Synonym
- Divit urto Synonym
- Doral Synonym
- Drisdol Synonym
- Ergorone Synonym
- Ertron Synonym
- Fortodyl Synonym
- Geltabs Synonym
- Hi-Deratol Synonym
- Infron Synonym
- Mulsiferol Synonym
- Mykostin Synonym
- Oleovitamin D2 Synonym
- Ostelin Synonym
- Metadee Synonym
- Radiostol Synonym
- Radsterin Synonym
- Shock-ferol Synonym
- Viosterol Synonym
- Vitavel-D Synonym
- Vitamin D2 Synonym
- 9,10-Secoergosta-5,7,10(19),22-tetraen-3β-ol Synonym
- Buco-D Synonym
- Rodine C Synonym
- (+)-Vitamin D2 Synonym
- D-Tracetten Synonym
- Osteil Synonym
- De-Rat Concentrate Synonym
- Sterogyl Synonym
- Oleovitamin D Synonym
- Mina D2 Synonym
- Uvesterol D Synonym
- Vio D Synonym
- NSC 62792 Synonym
- Ercalciol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 396.66 g/mol | CAS Common Chemistry |
| 396.6590000000001 g/mol | RDKit | |
| 396.659 g/mol | RDKit | |
| Canonical SMILES | OC1CC(=CC=C2CCCC3(C)C2CCC3C(C=CC(C)C(C)C)C)C(=C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C28H44O/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/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MECHNRXZTMCUDQ-RKHKHRCZSA-N | CAS Common Chemistry |
| Melting Point | 115-118 °C | CAS Common Chemistry |
| Name | (+)-Vitamin D2 | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 7.641000000000008 | RDKit |
| 7.641 | RDKit | |
| Molar Refractivity | 125.64180000000007 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 396.339216028 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 |
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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 = 396.66 g/mol. Edit any field — others recompute live.
