(-)-Simulanol
TL;DR: (-)-Simulanol (CAS 500574-38-9) is a chemical compound with molecular formula C21H24O7 and molecular weight 388.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[(2R,3S)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenol
Also Known As: (-)-Simulanol, Simulanol, J1.836.472G, 4-[(2R,3S)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenol, 3-benzofuranmethanol, 2,3-dihydro-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(1E)-3-hydroxy-1-propenyl]-7-methoxy-, (2R,3S)-
| Molecular Formula | C21H24O7 |
|---|---|
| Molecular Weight | 388.15 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 97.6 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 7 |
| Exact Mass | 388.1522 |
| Heavy Atoms | 28 |
| Complexity | 499.0 |
Chemical Identifiers
| CAS Number | 500574-38-9 |
|---|---|
| SMILES | COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C(=C3)OC)O)OC)/C=C/CO |
| InChIKey | SGRRPSBKBJVKJE-SQBHOSFOSA-N |
Product Overview
(-)-Simulanol (CAS 500574-38-9), with molecular formula C21H24O7 and molecular weight 388.15 g/mol. IUPAC: 4-[(2R,3S)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenol.
Chemical Property Profile of (-)-Simulanol
Property Insights of (-)-Simulanol
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (-)-Simulanol. The TPSA of 97.6 Ų falls within the moderate polarity range, balancing permeability and solubility for (-)-Simulanol. Following Lipinski's Rule of Five, (-)-Simulanol 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 (-)-Simulanol?
The CAS number of (-)-Simulanol is 500574-38-9.
What is the molecular formula of (-)-Simulanol?
The molecular formula of (-)-Simulanol is C21H24O7.
What is the molecular weight of (-)-Simulanol?
The molecular weight of (-)-Simulanol is 388.15 g/mol.
Where can I buy (-)-Simulanol?
You can request a quote for (-)-Simulanol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (-)-Simulanol?
Yes, KEHONG BIO provides custom synthesis services for (-)-Simulanol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.