Shikodonin
TL;DR: Shikodonin (CAS 66548-00-3) is a chemical compound with molecular formula C20H26O6 and molecular weight 362.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1'S,3S,3aR,4R,6'S,7'R,7aR,9'S)-3,7'-dihydroxy-7a-methyl-10'-methylidenespiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione
Also Known As: Shikodonin, (1'S,3S,3aR,4R,6'S,7'R,7aR,9'S)-3,7'-dihydroxy-7a-methyl-10'-methylidenespiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione, (1'S,3S,3aR,4R,6'S,7'R,7aR,9'S)-3,7'-dihydroxy-7a-methyl-10'-methylidene-hexahydro-1H-3'-oxaspiro[2-benzofuran-4,5'-tricyclo[7.2.1.01,6]dodecane]-2',11'-dione, (1'S,3S,3aR,4R,6'S,7'R,7aR,9'S)-3,7'-dihydroxy-7a-methyl-10'-methylidenespiro(1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo(7.2.1.01,6)dodecane)-2',11'-dione, (3S,3aR,4R,4'aS,5'R,7'S,7aR,9'aS)-3,5'-Dihydroxy-7a-methyl-8'-methylidenedecahydro-1H,1'H,3'H-spiro[[2]benzofuran-4,4'-[7,9a]methanocyclohepta[c]pyran]-1',9'(4'aH)-dione
| Molecular Formula | C20H26O6 |
|---|---|
| Molecular Weight | 362.17 g/mol |
| LogP | 1.4 |
| Topological Polar Surface Area | 93.1 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 0 |
| Exact Mass | 362.17294 |
| Heavy Atoms | 26 |
| Complexity | 717.0 |
Chemical Identifiers
| CAS Number | 66548-00-3 |
|---|---|
| SMILES | C[C@@]12CCC[C@@]3([C@@H]1[C@H](OC2)O)COC(=O)[C@]45[C@H]3[C@@H](C[C@H](C4)C(=C)C5=O)O |
| InChIKey | BTRYMTRPHJVMRG-KTSQQWMFSA-N |
Product Overview
Shikodonin (CAS 66548-00-3), with molecular formula C20H26O6 and molecular weight 362.17 g/mol. IUPAC: (1'S,3S,3aR,4R,6'S,7'R,7aR,9'S)-3,7'-dihydroxy-7a-methyl-10'-methylidenespiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione.
Chemical Property Profile of Shikodonin
Property Insights of Shikodonin
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Shikodonin. The TPSA of 93.1 Ų falls within the moderate polarity range, balancing permeability and solubility for Shikodonin. Following Lipinski's Rule of Five, Shikodonin has 2 hydrogen bond donor(s) and 6 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 Shikodonin?
The CAS number of Shikodonin is 66548-00-3.
What is the molecular formula of Shikodonin?
The molecular formula of Shikodonin is C20H26O6.
What is the molecular weight of Shikodonin?
The molecular weight of Shikodonin is 362.17 g/mol.
Where can I buy Shikodonin?
You can request a quote for Shikodonin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Shikodonin?
Yes, KEHONG BIO provides custom synthesis services for Shikodonin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.