Scoparic acid B
TL;DR: Scoparic acid B (CAS 135161-98-7) is a chemical compound with molecular formula C25H32O5 and molecular weight 412.22 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (1R,4aR,5R,8R,8aR)-8-benzoyloxy-4a-methyl-6-methylidene-5-(3-oxobutyl)-1,2,3,4,5,7,8,8a-octahydronaphthalene-1-carboxylate
Also Known As: Scoparic acid B, 1-Naphthalenecarboxylic acid, 8-(benzoyloxy)decahydro-1,4a-dimethyl-6-methylene-5-(3-oxobutyl)-, (1R,4aR,5R,8R,8aR)-, 1-Naphthalenecarboxylicacid, 8-(benzoyloxy)decahydro-1,4a-dimethyl-6-methylene-5-(3-oxobutyl)-,(1R,4aR,5R,8R,8aR)-, methyl (1R,4aR,5R,8R,8aR)-8-(benzoyloxy)-4a-methyl-6-methylidene-5-(3-oxobutyl)decahydronaphthalene-1-carboxylate, methyl (1R,4aR,5R,8R,8aR)-8-benzoyloxy-4a-methyl-6-methylidene-5-(3-oxobutyl)-1,2,3,4,5,7,8,8a-octahydronaphthalene-1-carboxylate
| Molecular Formula | C25H32O5 |
|---|---|
| Molecular Weight | 412.22 g/mol |
| LogP | 4.4 |
| Topological Polar Surface Area | 69.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 8 |
| Exact Mass | 412.22498 |
| Heavy Atoms | 30 |
| Complexity | 677.0 |
Chemical Identifiers
| CAS Number | 135161-98-7 |
|---|---|
| SMILES | CC(=O)CC[C@@H]1C(=C)C[C@H]([C@H]2[C@@]1(CCC[C@H]2C(=O)OC)C)OC(=O)C3=CC=CC=C3 |
| InChIKey | SGSIASLSMOMYQB-QTXJXSEISA-N |
Product Overview
Scoparic acid B (CAS 135161-98-7), with molecular formula C25H32O5 and molecular weight 412.22 g/mol. IUPAC: methyl (1R,4aR,5R,8R,8aR)-8-benzoyloxy-4a-methyl-6-methylidene-5-(3-oxobutyl)-1,2,3,4,5,7,8,8a-octahydronaphthalene-1-carboxylate.
Chemical Property Profile of Scoparic acid B
Property Insights of Scoparic acid B
The XLogP value of 4.4 indicates that Scoparic acid B is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 69.7 Ų falls within the moderate polarity range, balancing permeability and solubility for Scoparic acid B. Following Lipinski's Rule of Five, Scoparic acid B has 0 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 Scoparic acid B?
The CAS number of Scoparic acid B is 135161-98-7.
What is the molecular formula of Scoparic acid B?
The molecular formula of Scoparic acid B is C25H32O5.
What is the molecular weight of Scoparic acid B?
The molecular weight of Scoparic acid B is 412.22 g/mol.
Where can I buy Scoparic acid B?
You can request a quote for Scoparic acid B directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Scoparic acid B?
Yes, KEHONG BIO provides custom synthesis services for Scoparic acid B and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.