3-Oxomarrubiin
TL;DR: 3-Oxomarrubiin (CAS 19898-90-9) is a chemical compound with molecular formula C20H26O5 and molecular weight 346.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1R,4R,8S,9R,10R,12R)-9-[2-(furan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,5-dione
Also Known As: 3-Oxomarrubiin, Peregrinin, (1R,4R,8S,9R,10R,12R)-9-[2-(furan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,5-dione, (2aR)-6-[2-(3-Furyl)ethyl]-2a,5,5a,6,7,8,8aalpha,8balpha-octahydro-6alpha-hydroxy-2a,5abeta,7alpha-trimethyl-2H-naphtho[1,8-bc]furan-2,3(4H)-dione
| Molecular Formula | C20H26O5 |
|---|---|
| Molecular Weight | 346.18 g/mol |
| LogP | 2.9002 |
| Topological Polar Surface Area | 76.74 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 346.178 |
| Heavy Atoms | 25 |
| Complexity | 709.6785 |
Chemical Identifiers
| CAS Number | 19898-90-9 |
|---|---|
| SMILES | C[C@@H]1C[C@@H]2[C@@H]3[C@@]([C@]1(CCC4=COC=C4)O)(CCC(=O)[C@@]3(C(=O)O2)C)C |
Product Overview
3-Oxomarrubiin (CAS 19898-90-9), with molecular formula C20H26O5 and molecular weight 346.18 g/mol. IUPAC: (1R,4R,8S,9R,10R,12R)-9-[2-(furan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,5-dione.
Chemical Property Profile of 3-Oxomarrubiin
Property Insights of 3-Oxomarrubiin
The XLogP value of 2.9002 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Oxomarrubiin. The TPSA of 76.74 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Oxomarrubiin. Following Lipinski's Rule of Five, 3-Oxomarrubiin has 1 hydrogen bond donor(s) and 5 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-Oxomarrubiin?
The CAS number of 3-Oxomarrubiin is 19898-90-9.
What is the molecular formula of 3-Oxomarrubiin?
The molecular formula of 3-Oxomarrubiin is C20H26O5.
What is the molecular weight of 3-Oxomarrubiin?
The molecular weight of 3-Oxomarrubiin is 346.18 g/mol.
Where can I buy 3-Oxomarrubiin?
You can request a quote for 3-Oxomarrubiin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Oxomarrubiin?
Yes, KEHONG BIO provides custom synthesis services for 3-Oxomarrubiin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.