Marrubic acid
TL;DR: Marrubic acid (CAS 6345-64-8) is a chemical compound with molecular formula C20H30O5 and molecular weight 350.21 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1S,4aS,5R,6R,8R,8aR)-5-[2-(furan-3-yl)ethyl]-5,8-dihydroxy-1,4a,6-trimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
Also Known As: Marrubic acid, KST-1A6961, AP-065/43441423, (1s,4as,5r,6r,8r,8ar)-5-[2-(furan-3-yl)ethyl]-5,8-dihydroxy-1,4a,6-trimethyldecahydronaphthalene-1-carboxylic acid, (1S,4aS,5R,6R,8R,8aR)-5-[2-(furan-3-yl)ethyl]-5,8-dihydroxy-1,4a,6-trimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
| Molecular Formula | C20H30O5 |
|---|---|
| Molecular Weight | 350.21 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 90.9 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 350.20932 |
| Heavy Atoms | 25 |
| Complexity | 522.0 |
Chemical Identifiers
| CAS Number | 6345-64-8 |
|---|---|
| SMILES | C[C@@H]1C[C@H]([C@H]2[C@@](CCC[C@@]2([C@]1(CCC3=COC=C3)O)C)(C)C(=O)O)O |
| InChIKey | XNJHGRHUXRWGMG-OBHOOXMTSA-N |
Product Overview
Marrubic acid (CAS 6345-64-8), with molecular formula C20H30O5 and molecular weight 350.21 g/mol. IUPAC: (1S,4aS,5R,6R,8R,8aR)-5-[2-(furan-3-yl)ethyl]-5,8-dihydroxy-1,4a,6-trimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid.
Chemical Property Profile of Marrubic acid
Property Insights of Marrubic acid
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Marrubic acid. The TPSA of 90.9 Ų falls within the moderate polarity range, balancing permeability and solubility for Marrubic acid. Following Lipinski's Rule of Five, Marrubic acid has 3 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 Marrubic acid?
The CAS number of Marrubic acid is 6345-64-8.
What is the molecular formula of Marrubic acid?
The molecular formula of Marrubic acid is C20H30O5.
What is the molecular weight of Marrubic acid?
The molecular weight of Marrubic acid is 350.21 g/mol.
Where can I buy Marrubic acid?
You can request a quote for Marrubic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Marrubic acid?
Yes, KEHONG BIO provides custom synthesis services for Marrubic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.