6,6-Dimethyl-2-nitro-3-phenyl-3,5,6,7-tetrahydro-2H-benzofuran-4-one
TL;DR: 6,6-Dimethyl-2-nitro-3-phenyl-3,5,6,7-tetrahydro-2H-benzofuran-4-one (CAS 331857-94-4) is a chemical compound with molecular formula C16H17NO4 and molecular weight 287.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
Also Known As: 6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one, 6,6-dimethyl-2-nitro-3-phenyl-2,3,6,7-tetrahydrobenzofuran-4(5H)-one, 6,6-dimethyl-2-nitro-3-phenyl-3,5,6,7-tetrahydro-1-benzofuran-4(2H)-one, 6,6-Dimethyl-2-nitro-3-phenyl-3,5,6,7-tetrahydro-2H-benzofuran-4-one, 6,6-dimethyl-2-nitro-3-phenyl-2,3,5,6,7-pentahydrobenzo[1,2-b]furan-4-one
| Molecular Formula | C16H17NO4 |
|---|---|
| Molecular Weight | 287.12 g/mol |
| LogP | 3.0464 |
| Topological Polar Surface Area | 69.44 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 287.11575 |
| Heavy Atoms | 21 |
| Complexity | 632.9369 |
Chemical Identifiers
| CAS Number | 331857-94-4 |
|---|---|
| SMILES | CC1(CC2=C(C(C(O2)[N+](=O)[O-])C3=CC=CC=C3)C(=O)C1)C |
Product Overview
6,6-Dimethyl-2-nitro-3-phenyl-3,5,6,7-tetrahydro-2H-benzofuran-4-one (CAS 331857-94-4), with molecular formula C16H17NO4 and molecular weight 287.12 g/mol. IUPAC: 6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one.
Chemical Property Profile of 6,6-Dimethyl-2-nitro-3-phenyl-3,5,6,7-tetrahydro-2H-benzofuran-4-one
Property Insights of 6,6-Dimethyl-2-nitro-3-phenyl-3,5,6,7-tetrahydro-2H-benzofuran-4-one
The XLogP value of 3.0464 indicates that 6,6-Dimethyl-2-nitro-3-phenyl-3,5,6,7-tetrahydro-2H-benzofuran-4-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 69.44 Ų falls within the moderate polarity range, balancing permeability and solubility for 6,6-Dimethyl-2-nitro-3-phenyl-3,5,6,7-tetrahydro-2H-benzofuran-4-one. Following Lipinski's Rule of Five, 6,6-Dimethyl-2-nitro-3-phenyl-3,5,6,7-tetrahydro-2H-benzofuran-4-one has 0 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 6,6-Dimethyl-2-nitro-3-phenyl-3,5,6,7-tetrahydro-2H-benzofuran-4-one?
The CAS number of 6,6-Dimethyl-2-nitro-3-phenyl-3,5,6,7-tetrahydro-2H-benzofuran-4-one is 331857-94-4.
What is the molecular formula of 6,6-Dimethyl-2-nitro-3-phenyl-3,5,6,7-tetrahydro-2H-benzofuran-4-one?
The molecular formula of 6,6-Dimethyl-2-nitro-3-phenyl-3,5,6,7-tetrahydro-2H-benzofuran-4-one is C16H17NO4.
What is the molecular weight of 6,6-Dimethyl-2-nitro-3-phenyl-3,5,6,7-tetrahydro-2H-benzofuran-4-one?
The molecular weight of 6,6-Dimethyl-2-nitro-3-phenyl-3,5,6,7-tetrahydro-2H-benzofuran-4-one is 287.12 g/mol.
Where can I buy 6,6-Dimethyl-2-nitro-3-phenyl-3,5,6,7-tetrahydro-2H-benzofuran-4-one?
You can request a quote for 6,6-Dimethyl-2-nitro-3-phenyl-3,5,6,7-tetrahydro-2H-benzofuran-4-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 6,6-Dimethyl-2-nitro-3-phenyl-3,5,6,7-tetrahydro-2H-benzofuran-4-one?
Yes, KEHONG BIO provides custom synthesis services for 6,6-Dimethyl-2-nitro-3-phenyl-3,5,6,7-tetrahydro-2H-benzofuran-4-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.