(+/-)-trans-1,2,4,5-tetrahydro-4-methyl-7,8-methylenedioxy-5-oxo-3-benzothiepin-2-carboxylic acid
TL;DR: (+/-)-trans-1,2,4,5-tetrahydro-4-methyl-7,8-methylenedioxy-5-oxo-3-benzothiepin-2-carboxylic acid (CAS 180185-65-3) is a chemical compound with molecular formula C13H12O5S and molecular weight 280.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(6R,8S)-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxylic acid
Also Known As: (+/-)-trans-1,2,4,5-tetrahydro-4-methyl-7,8-methylenedioxy-5-oxo-3-benzothiepin-2-carboxylic acid, (2R,4S)-(-)-1,2,4,5-tetrahydro-4-methyl-7,8-methylenedioxy-5-oxo-3-benzothiepin-2-carboxylic acid, (2R,4S)-(-)-1,2,4,5-tetrahydro-4-methyl-7,8-methylenedioxy-5-oxo-3-benzothiepine-2-carboxylic acid, (2R,4S)-1,2,4,5-tetrahydro-4-methyl-7,8-methylenedioxy-5-oxo-3-benzothiepin-2-carboxylic acid, Thiepino[4,5-f]-1,3-benzodioxole-6-carboxylic acid, 5,6,8,9-tetrahydro-8-methyl-9-oxo-, (6R,8S)-
| Molecular Formula | C13H12O5S |
|---|---|
| Molecular Weight | 280.04 g/mol |
| LogP | 1.729 |
| Topological Polar Surface Area | 72.83 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 280.04056 |
| Heavy Atoms | 19 |
| Complexity | 568.39716 |
Chemical Identifiers
| CAS Number | 180185-65-3 |
|---|---|
| SMILES | C[C@H]1C(=O)C2=CC3=C(C=C2C[C@@H](S1)C(=O)O)OCO3 |
Product Overview
(+/-)-trans-1,2,4,5-tetrahydro-4-methyl-7,8-methylenedioxy-5-oxo-3-benzothiepin-2-carboxylic acid (CAS 180185-65-3), with molecular formula C13H12O5S and molecular weight 280.04 g/mol. IUPAC: (6R,8S)-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxylic acid.
Chemical Property Profile of (+/-)-trans-1,2,4,5-tetrahydro-4-methyl-7,8-methylenedioxy-5-oxo-3-benzothiepin-2-carboxylic acid
Property Insights of (+/-)-trans-1,2,4,5-tetrahydro-4-methyl-7,8-methylenedioxy-5-oxo-3-benzothiepin-2-carboxylic acid
The XLogP value of 1.729 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (+/-)-trans-1,2,4,5-tetrahydro-4-methyl-7,8-methylenedioxy-5-oxo-3-benzothiepin-2-carboxylic acid. The TPSA of 72.83 Ų falls within the moderate polarity range, balancing permeability and solubility for (+/-)-trans-1,2,4,5-tetrahydro-4-methyl-7,8-methylenedioxy-5-oxo-3-benzothiepin-2-carboxylic acid. Following Lipinski's Rule of Five, (+/-)-trans-1,2,4,5-tetrahydro-4-methyl-7,8-methylenedioxy-5-oxo-3-benzothiepin-2-carboxylic acid has 1 hydrogen bond donor(s) and 5 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 (+/-)-trans-1,2,4,5-tetrahydro-4-methyl-7,8-methylenedioxy-5-oxo-3-benzothiepin-2-carboxylic acid?
The CAS number of (+/-)-trans-1,2,4,5-tetrahydro-4-methyl-7,8-methylenedioxy-5-oxo-3-benzothiepin-2-carboxylic acid is 180185-65-3.
What is the molecular formula of (+/-)-trans-1,2,4,5-tetrahydro-4-methyl-7,8-methylenedioxy-5-oxo-3-benzothiepin-2-carboxylic acid?
The molecular formula of (+/-)-trans-1,2,4,5-tetrahydro-4-methyl-7,8-methylenedioxy-5-oxo-3-benzothiepin-2-carboxylic acid is C13H12O5S.
What is the molecular weight of (+/-)-trans-1,2,4,5-tetrahydro-4-methyl-7,8-methylenedioxy-5-oxo-3-benzothiepin-2-carboxylic acid?
The molecular weight of (+/-)-trans-1,2,4,5-tetrahydro-4-methyl-7,8-methylenedioxy-5-oxo-3-benzothiepin-2-carboxylic acid is 280.04 g/mol.
Where can I buy (+/-)-trans-1,2,4,5-tetrahydro-4-methyl-7,8-methylenedioxy-5-oxo-3-benzothiepin-2-carboxylic acid?
You can request a quote for (+/-)-trans-1,2,4,5-tetrahydro-4-methyl-7,8-methylenedioxy-5-oxo-3-benzothiepin-2-carboxylic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (+/-)-trans-1,2,4,5-tetrahydro-4-methyl-7,8-methylenedioxy-5-oxo-3-benzothiepin-2-carboxylic acid?
Yes, KEHONG BIO provides custom synthesis services for (+/-)-trans-1,2,4,5-tetrahydro-4-methyl-7,8-methylenedioxy-5-oxo-3-benzothiepin-2-carboxylic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.