Dehydrocrotonin
TL;DR: Dehydrocrotonin (CAS 72548-29-9) is a chemical compound with molecular formula C19H22O4 and molecular weight 314.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(5'R,7R,8R,8aS)-5'-(furan-3-yl)-4,7-dimethylspiro[1,4a,5,6,7,8a-hexahydronaphthalene-8,3'-oxolane]-2,2'-dione
Also Known As: Dehydrocrotonin, (5'R,7R,8R,8aS)-5'-(furan-3-yl)-4,7-dimethylspiro[1,4a,5,6,7,8a-hexahydronaphthalene-8,3'-oxolane]-2,2'-dione, Spiro(furan-3(2H),1'(7'H)-napthalene)-2,7'-dione, 2',3',4,4',4'a,5,8',8'a-octahydro-2',5'-dimethyl-5-(3-furanyl)-, (1'R-(1'-alpha(R*),2'-alpha,4'a-alpha,8'a-beta))-, (1R,2R,5'R,8aS)-5'-(Furan-3-yl)-2,5-dimethyl-2,3,4,4a,8,8a-hexahydro-7H-spiro[naphthalene-1,3'-oxolane]-2',7-dione, (5'R,7R,8R,8aS)-5'-(furan-3-yl)-4,7-dimethylspiro(1,4a,5,6,7,8a-hexahydronaphthalene-8,3'-oxolane)-2,2'-dione
| Molecular Formula | C19H22O4 |
|---|---|
| Molecular Weight | 314.15 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 56.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 314.1518 |
| Heavy Atoms | 23 |
| Complexity | 566.0 |
Chemical Identifiers
| CAS Number | 72548-29-9 |
|---|---|
| SMILES | C[C@@H]1CCC2[C@@H]([C@@]13C[C@@H](OC3=O)C4=COC=C4)CC(=O)C=C2C |
| InChIKey | PHTWCRQCDPNVLQ-FVHUFZOMSA-N |
Product Overview
Dehydrocrotonin (CAS 72548-29-9), with molecular formula C19H22O4 and molecular weight 314.15 g/mol. IUPAC: (5'R,7R,8R,8aS)-5'-(furan-3-yl)-4,7-dimethylspiro[1,4a,5,6,7,8a-hexahydronaphthalene-8,3'-oxolane]-2,2'-dione.
Chemical Property Profile of Dehydrocrotonin
Property Insights of Dehydrocrotonin
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Dehydrocrotonin. With a topological polar surface area (TPSA) of 56.5 Ų, Dehydrocrotonin exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Dehydrocrotonin has 0 hydrogen bond donor(s) and 4 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 Dehydrocrotonin?
The CAS number of Dehydrocrotonin is 72548-29-9.
What is the molecular formula of Dehydrocrotonin?
The molecular formula of Dehydrocrotonin is C19H22O4.
What is the molecular weight of Dehydrocrotonin?
The molecular weight of Dehydrocrotonin is 314.15 g/mol.
Where can I buy Dehydrocrotonin?
You can request a quote for Dehydrocrotonin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dehydrocrotonin?
Yes, KEHONG BIO provides custom synthesis services for Dehydrocrotonin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.