1-hydroxy-22-oxavitamin D3
TL;DR: 1-hydroxy-22-oxavitamin D3 (CAS 111687-67-3) is a chemical compound with molecular formula C26H42O3 and molecular weight 402.3134 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-7a-methyl-1-[(1S)-1-(3-methylbutoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Also Known As: 1-Hydroxy-22-oxavitamin D3, 5-Methoxyindole-3-acetonitrile, (5Z,7E)-(1S,3R)-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol, (1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-7a-methyl-1-[(1S)-1-(3-methylbutoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol, 1alpha-hydroxy-22-oxavitamin D3 / 1alpha-hydroxy-22-oxacholecalciferol
Technical Specifications
| Molecular Formula | C26H42O3 |
| Molecular Weight | 402.3134 g/mol |
| XLogP | 4.9 |
| Topological Polar Surface Area (TPSA) | 49.7 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 402.3134 Da |
| Heavy Atoms | 29 |
| Complexity | 646.0 |
| SMILES | C[C@@H]([C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)OCCC(C)C |
| InChIKey | OSURJGQBRKBWMU-JRTYMHBXSA-N |
Chemical Property Profile of 1-hydroxy-22-oxavitamin D3
Property Insights of 1-hydroxy-22-oxavitamin D3
The XLogP value of 4.9 indicates that 1-hydroxy-22-oxavitamin D3 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 49.7 Ų, 1-hydroxy-22-oxavitamin D3 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-hydroxy-22-oxavitamin D3 has 2 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 1-hydroxy-22-oxavitamin D3?
The CAS number of 1-hydroxy-22-oxavitamin D3 is 111687-67-3.
What is the molecular formula of 1-hydroxy-22-oxavitamin D3?
The molecular formula of 1-hydroxy-22-oxavitamin D3 is C26H42O3.
What is the molecular weight of 1-hydroxy-22-oxavitamin D3?
The molecular weight of 1-hydroxy-22-oxavitamin D3 is 402.3134 g/mol.
Where can I buy 1-hydroxy-22-oxavitamin D3?
You can request a quote for 1-hydroxy-22-oxavitamin D3 directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 1-hydroxy-22-oxavitamin D3?
Yes, CoreyChem provides custom synthesis services for 1-hydroxy-22-oxavitamin D3 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.