3-Deoxycaryoptinol
TL;DR: 3-Deoxycaryoptinol (CAS 49643-99-4) is a chemical compound with molecular formula C24H34O7 and molecular weight 434.23 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(4R,4aR,5S,7R,8S,8aR)-8-[(5S)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-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: Clerodin, 3-Deoxycaryoptinol, Caryoptinol, 3-deoxy-, KST-1A5036, [(4R,4aR,5S,7R,8S,8aR)-8-[(5S)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
| Molecular Formula | C24H34O7 |
|---|---|
| Molecular Weight | 434.23 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 83.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 434.23044 |
| Heavy Atoms | 31 |
| Complexity | 795.0 |
Chemical Identifiers
| CAS Number | 49643-99-4 |
|---|---|
| SMILES | C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3CC4C=COC4O3)CCC[C@]25CO5)COC(=O)C)OC(=O)C |
| InChIKey | CNIWQELMLPUFOS-OPVWAJEHSA-N |
Product Overview
3-Deoxycaryoptinol (CAS 49643-99-4), with molecular formula C24H34O7 and molecular weight 434.23 g/mol. IUPAC: [(4R,4aR,5S,7R,8S,8aR)-8-[(5S)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-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-Deoxycaryoptinol
Property Insights of 3-Deoxycaryoptinol
The XLogP value of 3.1 indicates that 3-Deoxycaryoptinol is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 83.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Deoxycaryoptinol. Following Lipinski's Rule of Five, 3-Deoxycaryoptinol has 0 hydrogen bond donor(s) and 7 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-Deoxycaryoptinol?
The CAS number of 3-Deoxycaryoptinol is 49643-99-4.
What is the molecular formula of 3-Deoxycaryoptinol?
The molecular formula of 3-Deoxycaryoptinol is C24H34O7.
What is the molecular weight of 3-Deoxycaryoptinol?
The molecular weight of 3-Deoxycaryoptinol is 434.23 g/mol.
Where can I buy 3-Deoxycaryoptinol?
You can request a quote for 3-Deoxycaryoptinol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Deoxycaryoptinol?
Yes, KEHONG BIO provides custom synthesis services for 3-Deoxycaryoptinol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.