beta-Thujone
TL;DR: beta-Thujone (CAS 471-15-8) is a chemical compound with molecular formula C10H16O and molecular weight 152.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1S,4S,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one
Also Known As: beta-Thujone, (+)-Isothujone, d-Isothujone, Isothujone, (+)-Thujone
| Molecular Formula | C10H16O |
|---|---|
| Molecular Weight | 152.12 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 17.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 1 |
| Exact Mass | 152.12012 |
| Heavy Atoms | 11 |
| Complexity | 207.0 |
Chemical Identifiers
| CAS Number | 471-15-8 |
|---|---|
| SMILES | C[C@H]1[C@H]2C[C@]2(CC1=O)C(C)C |
| InChIKey | USMNOWBWPHYOEA-XKSSXDPKSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
beta-Thujone (CAS 471-15-8), with molecular formula C10H16O and molecular weight 152.12 g/mol. IUPAC: (1S,4S,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one.
Chemical Property Profile of beta-Thujone
Property Insights of beta-Thujone
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for beta-Thujone. With a topological polar surface area (TPSA) of 17.1 Ų, beta-Thujone exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, beta-Thujone has 0 hydrogen bond donor(s) and 1 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 beta-Thujone?
The CAS number of beta-Thujone is 471-15-8.
What is the molecular formula of beta-Thujone?
The molecular formula of beta-Thujone is C10H16O.
What is the molecular weight of beta-Thujone?
The molecular weight of beta-Thujone is 152.12 g/mol.
Where can I buy beta-Thujone?
You can request a quote for beta-Thujone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for beta-Thujone?
Yes, KEHONG BIO provides custom synthesis services for beta-Thujone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.