Cascarillin
TL;DR: Cascarillin (CAS 10118-56-6) is a chemical compound with molecular formula C22H32O7 and molecular weight 408.21 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2R,3S,4S,4aS,7R,8R,8aR)-4-formyl-4-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-7,8-dihydroxy-3,8,8a-trimethyl-2,3,4a,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate
Also Known As: Cascarillin, Cascarillin [MI], (1S,2S,3R,4aR,5R,6R,8aS)-3-(Acetyloxy)-1-((2R)-2-(3-furanyl)-2-hydroxyethyl)decahydro-5,6-dihydroxy-2,4a,5-trimethyl-1-naphthalenecarboxaldehyde, [(2R,3S,4S,4aS,7R,8R,8aR)-4-formyl-4-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-7,8-dihydroxy-3,8,8a-trimethyl-2,3,4a,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate, 1-Naphthalenecarboxaldehyde, 3-(acetyloxy)-1-((2R)-2-(3-furanyl)-2-hydroxyethyl)decahydro-5,6-dihydroxy-2,4a,5-trimethyl-, (1S,2S,3R,4aR,5R,6R,8aS)-
| Molecular Formula | C22H32O7 |
|---|---|
| Molecular Weight | 408.21 g/mol |
| LogP | 1.0 |
| Topological Polar Surface Area | 117.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 408.2148 |
| Heavy Atoms | 29 |
| Complexity | 639.0 |
Chemical Identifiers
| CAS Number | 10118-56-6 |
|---|---|
| SMILES | C[C@@H]1[C@@H](C[C@@]2([C@@H]([C@]1(C[C@H](C3=COC=C3)O)C=O)CC[C@H]([C@]2(C)O)O)C)OC(=O)C |
| InChIKey | ZOWKQQIGQBVKSV-BZLLESMPSA-N |
Product Overview
Cascarillin (CAS 10118-56-6), with molecular formula C22H32O7 and molecular weight 408.21 g/mol. IUPAC: [(2R,3S,4S,4aS,7R,8R,8aR)-4-formyl-4-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-7,8-dihydroxy-3,8,8a-trimethyl-2,3,4a,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate.
Chemical Property Profile of Cascarillin
Property Insights of Cascarillin
The XLogP value of 1.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Cascarillin. The TPSA of 117.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Cascarillin. Following Lipinski's Rule of Five, Cascarillin has 3 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 Cascarillin?
The CAS number of Cascarillin is 10118-56-6.
What is the molecular formula of Cascarillin?
The molecular formula of Cascarillin is C22H32O7.
What is the molecular weight of Cascarillin?
The molecular weight of Cascarillin is 408.21 g/mol.
Where can I buy Cascarillin?
You can request a quote for Cascarillin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Cascarillin?
Yes, KEHONG BIO provides custom synthesis services for Cascarillin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.