methyl 4-[[(3aS,5R,6R,7aR)-2-(2-ethylsulfanylacetyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate

C20H27NO5S — CID 172671692

IUPACmethyl 4-[[(3aS,5R,6R,7aR)-2-(2-ethylsulfanylacetyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
SMILESCCSCC(=O)N1C[C@H]2C[C@@H](Oc3ccc(C(=O)OC)cc3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C20H27NO5S/c1-3-27-12-19(23)21-10-14-8-17(22)18(9-15(14)11-21)26-16-6-4-13(5-7-16)20(24)25-2/h4-7,14-15,17-18,22H,3,8-12H2,1-2H3/t14-,15+,17+,18+/m0/s1
InChIKeyASXDAFAFVKEPQG-BURFUSLBSA-N
MW393.51 g/mol
LogP2.20
Rot. Bonds6

About methyl 4-[[(3aS,5R,6R,7aR)-2-(2-ethylsulfanylacetyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate

methyl 4-[[(3aS,5R,6R,7aR)-2-(2-ethylsulfanylacetyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate (PubChem CID 172671692) has the molecular formula C20H27NO5S and a molecular weight of 393.51 g/mol. Its IUPAC name is methyl 4-[[(3aS,5R,6R,7aR)-2-(2-ethylsulfanylacetyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3aS,5R,6R,7aR)-2-(2-ethylsulfanylacetyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
PubChem CID172671692
Molecular FormulaC20H27NO5S
Molecular Weight393.51 g/mol
Exact Mass393.16
IUPAC Namemethyl 4-[[(3aS,5R,6R,7aR)-2-(2-ethylsulfanylacetyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
SMILESCCSCC(=O)N1C[C@H]2C[C@@H](Oc3ccc(C(=O)OC)cc3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C20H27NO5S/c1-3-27-12-19(23)21-10-14-8-17(22)18(9-15(14)11-21)26-16-6-4-13(5-7-16)20(24)25-2/h4-7,14-15,17-18,22H,3,8-12H2,1-2H3/t14-,15+,17+,18+/m0/s1
InChIKeyASXDAFAFVKEPQG-BURFUSLBSA-N
XLogP2.20
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[(3aS,5R,6R,7aR)-2-(2-ethylsulfanylacetyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate with MolForge

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Related Compounds

methyl 4-[[(3aS,5S,6S,7aR)-6-hydroxy-2-(1,3-thiazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172665126
methyl 4-[[(3aS,5S,6S,7aR)-2-[(3-ethylimidazol-4-yl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172666846
methyl 4-[[(3aS,5R,6R,7aR)-2-(5-acetyl-2-pyridinyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172658813
methyl 4-[[(3aS,5R,6R,7aR)-2-(4-ethyl-5-methylpyrimidin-2-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172673810
methyl 4-[[(3aS,5R,6R,7aR)-6-hydroxy-2-[(2-methoxy-4-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172659669
methyl 4-[[(3aS,5R,6R,7aR)-2-[(5-acetylthiophen-3-yl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172663259
methyl 4-[[(3aS,5R,6R,7aR)-2-[(5-cyano-2-methoxyphenyl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 175645204
methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-[3-(2-methyl-1,3-thiazol-4-yl)propanoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172665717
1-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-methoxyphenoxy)ethanone
CID 172665682
methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(3-hydroxy-4-methylbenzoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172665694
1-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one
CID 172668504
methyl 3-[[(3aS,5R,6R,7aR)-2-(2-ethylpyrazole-3-carbonyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172656089

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3aS,5R,6R,7aR)-2-(2-ethylsulfanylacetyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate?
The IUPAC name of methyl 4-[[(3aS,5R,6R,7aR)-2-(2-ethylsulfanylacetyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate (CID 172671692) is methyl 4-[[(3aS,5R,6R,7aR)-2-(2-ethylsulfanylacetyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate.
What is the SMILES notation for methyl 4-[[(3aS,5R,6R,7aR)-2-(2-ethylsulfanylacetyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate?
The canonical SMILES for methyl 4-[[(3aS,5R,6R,7aR)-2-(2-ethylsulfanylacetyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate is CCSCC(=O)N1C[C@H]2C[C@@H](Oc3ccc(C(=O)OC)cc3)[C@H](O)C[C@H]2C1.
What is the InChIKey of methyl 4-[[(3aS,5R,6R,7aR)-2-(2-ethylsulfanylacetyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate?
The InChIKey is ASXDAFAFVKEPQG-BURFUSLBSA-N. The full InChI is InChI=1S/C20H27NO5S/c1-3-27-12-19(23)21-10-14-8-17(22)18(9-15(14)11-21)26-16-6-4-13(5-7-16)20(24)25-2/h4-7,14-15,17-18,22H,3,8-12H2,1-2H3/t14-,15+,17+,18+/m0/s1.
What are the key properties of methyl 4-[[(3aS,5R,6R,7aR)-2-(2-ethylsulfanylacetyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate?
methyl 4-[[(3aS,5R,6R,7aR)-2-(2-ethylsulfanylacetyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate has a molecular weight of 393.51 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3aS,5R,6R,7aR)-2-(2-ethylsulfanylacetyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate is sourced from PubChem (CID 172671692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).