咖啡醇
TL;DR: 咖啡醇 (CAS 469-83-0) is a chemical compound with molecular formula C20H28O3 and molecular weight 316.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
咖啡醇
17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-ol
Also Known As: cafestol, cafesterol, Coffeol, Cafestol_major, 17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-ol
| Molecular Formula | C20H28O3 |
|---|---|
| Molecular Weight | 316.20 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 53.6 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 316.20386 |
| Heavy Atoms | 23 |
| Complexity | 507.0 |
| Melting Point | 160 - 162 °C |
Chemical Identifiers
| CAS Number | 469-83-0 |
|---|---|
| SMILES | CC12CCC3=C(C1CCC45C2CCC(C4)C(C5)(CO)O)C=CO3 |
| InChIKey | DNJVYWXIDISQRD-UHFFFAOYSA-N |
Product Overview
咖啡醇 (CAS 469-83-0), with molecular formula C20H28O3 and molecular weight 316.20 g/mol. IUPAC: 17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-ol.
Chemical Property Profile of 咖啡醇
Property Insights of 咖啡醇
The XLogP value of 3.3 indicates that 咖啡醇 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 53.6 Ų, 咖啡醇 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 咖啡醇 has 2 hydrogen bond donor(s) and 3 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 咖啡醇?
The CAS number of 咖啡醇 is 469-83-0.
What is the molecular formula of 咖啡醇?
The molecular formula of 咖啡醇 is C20H28O3.
What is the molecular weight of 咖啡醇?
The molecular weight of 咖啡醇 is 316.20 g/mol.
Where can I buy 咖啡醇?
You can request a quote for 咖啡醇 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 咖啡醇?
Yes, KEHONG BIO provides custom synthesis services for 咖啡醇 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.