o-vanillyl methyl ether
TL;DR: o-vanillyl methyl ether (CAS 104199-25-9) is a chemical compound with molecular formula C14H18O4 and molecular weight 250.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[(1R,4aS,8S,8aR)-8-hydroxy-5,8a-dimethyl-7-oxo-1,4,4a,8-tetrahydronaphthalen-1-yl]acetic acid
Also Known As: o-vanillyl methyl ether, KST-1A0643, [(1r,4as,8s,8ar)-8-hydroxy-5,8a-dimethyl-7-oxo-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]acetic acid, 1-Naphthaleneacetic acid, 1,4,4a,7,8,8a-hexahydro-8-hydroxy-5,8a-dimethyl-7-oxo-, (1alpha,4aalpha,8beta,8abeta)-, (8-Hydroxy-5,8a-dimethyl-7-oxo-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl)acetic acid
| Molecular Formula | C14H18O4 |
|---|---|
| Molecular Weight | 250.12 g/mol |
| LogP | 0.8 |
| Topological Polar Surface Area | 74.6 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 250.12051 |
| Heavy Atoms | 18 |
| Complexity | 449.0 |
Chemical Identifiers
| CAS Number | 104199-25-9 |
|---|---|
| SMILES | CC1=CC(=O)[C@H]([C@]2([C@H]1CC=C[C@H]2CC(=O)O)C)O |
| InChIKey | WSWXUMIQYWQODN-DUBDDPSESA-N |
Product Overview
o-vanillyl methyl ether (CAS 104199-25-9), with molecular formula C14H18O4 and molecular weight 250.12 g/mol. IUPAC: 2-[(1R,4aS,8S,8aR)-8-hydroxy-5,8a-dimethyl-7-oxo-1,4,4a,8-tetrahydronaphthalen-1-yl]acetic acid.
Chemical Property Profile of o-vanillyl methyl ether
Property Insights of o-vanillyl methyl ether
The XLogP value of 0.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for o-vanillyl methyl ether. The TPSA of 74.6 Ų falls within the moderate polarity range, balancing permeability and solubility for o-vanillyl methyl ether. Following Lipinski's Rule of Five, o-vanillyl methyl ether has 2 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 o-vanillyl methyl ether?
The CAS number of o-vanillyl methyl ether is 104199-25-9.
What is the molecular formula of o-vanillyl methyl ether?
The molecular formula of o-vanillyl methyl ether is C14H18O4.
What is the molecular weight of o-vanillyl methyl ether?
The molecular weight of o-vanillyl methyl ether is 250.12 g/mol.
Where can I buy o-vanillyl methyl ether?
You can request a quote for o-vanillyl methyl ether directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for o-vanillyl methyl ether?
Yes, KEHONG BIO provides custom synthesis services for o-vanillyl methyl ether and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.