alpha-Methylcyclohex-3-ene-1-methyl acetate
TL;DR: alpha-Methylcyclohex-3-ene-1-methyl acetate (CAS 74453-48-8) is a chemical compound with molecular formula C36H40N2O14 and molecular weight 724.25 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(19-ethyl-10,16-dimethoxy-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-18-yl)oxy]oxan-2-yl]methyl acetate
Also Known As: alpha-Methylcyclohex-3-ene-1-methyl acetate, 4-Ethyl-1,3,4,12-tetrahydro-1,11-dimethoxy-3-((2,3,4,6-tetra-O-acetyl-beta-L-glucopyranosyl)oxy)-14H-pyrano(3',4':6,7)indolizino(1,2-b)quinolin-14-one, 14H-Pyrano(3',4':6,7)indolizino(1,2-b)quinolin-14-one, 4-ethyl-1,3,4,12-tetrahydro-1,11-dimethoxy-3-((2,3,4,6-tetra-O-acetyl-beta-L-glucopyranosyl)oxy)-, 4-Ethyl-1,11-dimethoxy-14-oxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-3-yl 2,3,4,6-tetra-O-acetyl-beta-L-glucopyranoside, 4-Ethyl-1,11-dimethoxy-14-oxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-3-yl 2,3,4,6-tetra-O-acetylhexopyranoside
| Molecular Formula | C36H40N2O14 |
|---|---|
| Molecular Weight | 724.25 g/mol |
| LogP | 1.4 |
| Topological Polar Surface Area | 185.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 15 |
| Rotatable Bonds | 14 |
| Exact Mass | 724.2479 |
| Heavy Atoms | 52 |
| Complexity | 1480.0 |
Chemical Identifiers
| CAS Number | 74453-48-8 |
|---|---|
| SMILES | CCC1C(OC(C2=C1C=C3C4=NC5=CC=CC=C5C(=C4CN3C2=O)OC)OC)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| InChIKey | CWCGVUZMAAZWAM-IBOXDCMHSA-N |
Product Overview
alpha-Methylcyclohex-3-ene-1-methyl acetate (CAS 74453-48-8), with molecular formula C36H40N2O14 and molecular weight 724.25 g/mol. IUPAC: [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(19-ethyl-10,16-dimethoxy-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-18-yl)oxy]oxan-2-yl]methyl acetate.
Chemical Property Profile of alpha-Methylcyclohex-3-ene-1-methyl acetate
Property Insights of alpha-Methylcyclohex-3-ene-1-methyl acetate
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for alpha-Methylcyclohex-3-ene-1-methyl acetate. The TPSA of 185.0 Ų indicates high polarity, suggesting alpha-Methylcyclohex-3-ene-1-methyl acetate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, alpha-Methylcyclohex-3-ene-1-methyl acetate has 0 hydrogen bond donor(s) and 15 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of alpha-Methylcyclohex-3-ene-1-methyl acetate?
The CAS number of alpha-Methylcyclohex-3-ene-1-methyl acetate is 74453-48-8.
What is the molecular formula of alpha-Methylcyclohex-3-ene-1-methyl acetate?
The molecular formula of alpha-Methylcyclohex-3-ene-1-methyl acetate is C36H40N2O14.
What is the molecular weight of alpha-Methylcyclohex-3-ene-1-methyl acetate?
The molecular weight of alpha-Methylcyclohex-3-ene-1-methyl acetate is 724.25 g/mol.
Where can I buy alpha-Methylcyclohex-3-ene-1-methyl acetate?
You can request a quote for alpha-Methylcyclohex-3-ene-1-methyl acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for alpha-Methylcyclohex-3-ene-1-methyl acetate?
Yes, KEHONG BIO provides custom synthesis services for alpha-Methylcyclohex-3-ene-1-methyl acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.