methyl 8-chloro-7-(1,2-dihydroxypropan-2-yl)-3-hydroxy-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carboxylate
TL;DR: methyl 8-chloro-7-(1,2-dihydroxypropan-2-yl)-3-hydroxy-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carboxylate (CAS 83400-65-1) is a chemical compound with molecular formula C20H27ClO5 and molecular weight 382.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 8-chloro-7-(1,2-dihydroxypropan-2-yl)-3-hydroxy-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carboxylate
Also Known As: methyl 8-chloro-7-(1,2-dihydroxypropan-2-yl)-3-hydroxy-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carboxylate, methyl 8-chloro-7-(1,2-dihydroxypropan-2-yl)-3-hydroxy-4a-methyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylate
| Molecular Formula | C20H27ClO5 |
|---|---|
| Molecular Weight | 382.15 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 87.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 382.1547 |
| Heavy Atoms | 26 |
| Complexity | 542.0 |
Chemical Identifiers
| CAS Number | 83400-65-1 |
|---|---|
| SMILES | CC12CC(CC(C1CCC3=C2C=CC(=C3Cl)C(C)(CO)O)C(=O)OC)O |
| InChIKey | VMZMOWPGCVAPGM-UHFFFAOYSA-N |
Product Overview
methyl 8-chloro-7-(1,2-dihydroxypropan-2-yl)-3-hydroxy-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carboxylate (CAS 83400-65-1), with molecular formula C20H27ClO5 and molecular weight 382.15 g/mol. IUPAC: methyl 8-chloro-7-(1,2-dihydroxypropan-2-yl)-3-hydroxy-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carboxylate.
Chemical Property Profile of methyl 8-chloro-7-(1,2-dihydroxypropan-2-yl)-3-hydroxy-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carboxylate
Property Insights of methyl 8-chloro-7-(1,2-dihydroxypropan-2-yl)-3-hydroxy-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carboxylate
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for methyl 8-chloro-7-(1,2-dihydroxypropan-2-yl)-3-hydroxy-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carboxylate. The TPSA of 87.0 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 8-chloro-7-(1,2-dihydroxypropan-2-yl)-3-hydroxy-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carboxylate. Following Lipinski's Rule of Five, methyl 8-chloro-7-(1,2-dihydroxypropan-2-yl)-3-hydroxy-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carboxylate has 3 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 methyl 8-chloro-7-(1,2-dihydroxypropan-2-yl)-3-hydroxy-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carboxylate?
The CAS number of methyl 8-chloro-7-(1,2-dihydroxypropan-2-yl)-3-hydroxy-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carboxylate is 83400-65-1.
What is the molecular formula of methyl 8-chloro-7-(1,2-dihydroxypropan-2-yl)-3-hydroxy-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carboxylate?
The molecular formula of methyl 8-chloro-7-(1,2-dihydroxypropan-2-yl)-3-hydroxy-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carboxylate is C20H27ClO5.
What is the molecular weight of methyl 8-chloro-7-(1,2-dihydroxypropan-2-yl)-3-hydroxy-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carboxylate?
The molecular weight of methyl 8-chloro-7-(1,2-dihydroxypropan-2-yl)-3-hydroxy-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carboxylate is 382.15 g/mol.
Where can I buy methyl 8-chloro-7-(1,2-dihydroxypropan-2-yl)-3-hydroxy-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carboxylate?
You can request a quote for methyl 8-chloro-7-(1,2-dihydroxypropan-2-yl)-3-hydroxy-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl 8-chloro-7-(1,2-dihydroxypropan-2-yl)-3-hydroxy-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for methyl 8-chloro-7-(1,2-dihydroxypropan-2-yl)-3-hydroxy-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.