EINECS 246-860-2
TL;DR: EINECS 246-860-2 (CAS 25333-79-3) is a chemical compound with molecular formula C32H39NO11S and molecular weight 645.22 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
Also Known As: EINECS 246-860-2, (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one; (7,7-dimethyl-3-oxo-4-bicyclo[2.2.1]heptanyl)methanesulfonic acid, (7,7-Dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl)methanesulfonic acid--(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-benzofuran-1(3H)-one (1/1), (7,7-Dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl)methanesulfonic acid--6,7-dimethoxy-3-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-benzofuran-1(3H)-one (1/1)
| Molecular Formula | C32H39NO11S |
|---|---|
| Molecular Weight | 645.22 g/mol |
| LogP | 4.1514 |
| Topological Polar Surface Area | 147.13 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 6 |
| Exact Mass | 645.22437 |
| Heavy Atoms | 45 |
| Complexity | 1669.5416 |
Chemical Identifiers
| CAS Number | 25333-79-3 |
|---|---|
| SMILES | CC1(C2CCC1(C(=O)C2)CS(=O)(=O)O)C.CN1CCC2=CC3=C(C(=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3 |
Product Overview
EINECS 246-860-2 (CAS 25333-79-3), with molecular formula C32H39NO11S and molecular weight 645.22 g/mol. IUPAC: (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid.
Chemical Property Profile of EINECS 246-860-2
Property Insights of EINECS 246-860-2
The XLogP value of 4.1514 indicates that EINECS 246-860-2 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 147.13 Ų indicates high polarity, suggesting EINECS 246-860-2 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, EINECS 246-860-2 has 1 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of EINECS 246-860-2?
The CAS number of EINECS 246-860-2 is 25333-79-3.
What is the molecular formula of EINECS 246-860-2?
The molecular formula of EINECS 246-860-2 is C32H39NO11S.
What is the molecular weight of EINECS 246-860-2?
The molecular weight of EINECS 246-860-2 is 645.22 g/mol.
Where can I buy EINECS 246-860-2?
You can request a quote for EINECS 246-860-2 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for EINECS 246-860-2?
Yes, KEHONG BIO provides custom synthesis services for EINECS 246-860-2 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.