3-Deacetoxycaryoptin hydrate
TL;DR: 3-Deacetoxycaryoptin hydrate (CAS 53777-58-5) is a chemical compound with molecular formula C24H36O8 and molecular weight 452.24 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(4S,4aS,5R,7S,8R,8aR)-8-[(2R,3aR,5R,6aS)-5-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
Also Known As: 3-Deacetoxycaryoptin hydrate, Caryoptinol, 3-deoxy-14,15-dihydro-15-hydroxy-, [(4S,4aS,5R,7S,8R,8aR)-8-[(2R,3aR,5R,6aS)-5-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate, [8-(Acetyloxy)-5-(5-hydroxyhexahydrofuro[2,3-b]furan-2-yl)-5,6-dimethyloctahydro-8aH-spiro[naphthalene-1,2'-oxiran]-8a-yl]methyl acetate, {(1S,4aR,5R,6S,8R,8aS)-8-(Acetyloxy)-5-[(2R,3aR,5R,6aS)-5-hydroxyhexahydrofuro[2,3-b]furan-2-yl]-5,6-dimethyloctahydro-8aH-spiro[naphthalene-1,2'-oxiran]-8a-yl}methyl acetate
| Molecular Formula | C24H36O8 |
|---|---|
| Molecular Weight | 452.24 g/mol |
| LogP | 2.5527 |
| Topological Polar Surface Area | 103.82 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 4 |
| Exact Mass | 452.24103 |
| Heavy Atoms | 32 |
| Complexity | 765.9609 |
Chemical Identifiers
| CAS Number | 53777-58-5 |
|---|---|
| SMILES | C[C@H]1C[C@H]([C@]2([C@@H]([C@]1(C)[C@H]3C[C@@H]4C[C@@H](O[C@@H]4O3)O)CCC[C@@]25CO5)COC(=O)C)OC(=O)C |
Product Overview
3-Deacetoxycaryoptin hydrate (CAS 53777-58-5), with molecular formula C24H36O8 and molecular weight 452.24 g/mol. IUPAC: [(4S,4aS,5R,7S,8R,8aR)-8-[(2R,3aR,5R,6aS)-5-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate.
Chemical Property Profile of 3-Deacetoxycaryoptin hydrate
Property Insights of 3-Deacetoxycaryoptin hydrate
The XLogP value of 2.5527 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Deacetoxycaryoptin hydrate. The TPSA of 103.82 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Deacetoxycaryoptin hydrate. Following Lipinski's Rule of Five, 3-Deacetoxycaryoptin hydrate has 1 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-Deacetoxycaryoptin hydrate?
The CAS number of 3-Deacetoxycaryoptin hydrate is 53777-58-5.
What is the molecular formula of 3-Deacetoxycaryoptin hydrate?
The molecular formula of 3-Deacetoxycaryoptin hydrate is C24H36O8.
What is the molecular weight of 3-Deacetoxycaryoptin hydrate?
The molecular weight of 3-Deacetoxycaryoptin hydrate is 452.24 g/mol.
Where can I buy 3-Deacetoxycaryoptin hydrate?
You can request a quote for 3-Deacetoxycaryoptin hydrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Deacetoxycaryoptin hydrate?
Yes, KEHONG BIO provides custom synthesis services for 3-Deacetoxycaryoptin hydrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.