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

C23H27NO5S — CID 172663259

IUPACmethyl 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
SMILESCOC(=O)c1ccc(O[C@@H]2C[C@@H]3CN(Cc4csc(C(C)=O)c4)C[C@@H]3C[C@H]2O)cc1
InChIInChI=1S/C23H27NO5S/c1-14(25)22-7-15(13-30-22)10-24-11-17-8-20(26)21(9-18(17)12-24)29-19-5-3-16(4-6-19)23(27)28-2/h3-7,13,17-18,20-21,26H,8-12H2,1-2H3/t17-,18+,20+,21+/m0/s1
InChIKeyXNKYBFQTUVESLA-UYWIDEMCSA-N
MW429.54 g/mol
LogP3.39
Rot. Bonds6

About 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

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 (PubChem CID 172663259) has the molecular formula C23H27NO5S and a molecular weight of 429.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID172663259
Molecular FormulaC23H27NO5S
Molecular Weight429.54 g/mol
Exact Mass429.16
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccc(O[C@@H]2C[C@@H]3CN(Cc4csc(C(C)=O)c4)C[C@@H]3C[C@H]2O)cc1
InChIInChI=1S/C23H27NO5S/c1-14(25)22-7-15(13-30-22)10-24-11-17-8-20(26)21(9-18(17)12-24)29-19-5-3-16(4-6-19)23(27)28-2/h3-7,13,17-18,20-21,26H,8-12H2,1-2H3/t17-,18+,20+,21+/m0/s1
InChIKeyXNKYBFQTUVESLA-UYWIDEMCSA-N
XLogP3.39
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc(O[C@@H]2C[C@@H]3CN(Cc4csc(C(C)=O)c4)C[C@@H]3C[C@H]2O)cc1.
What is the InChIKey of 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?
The InChIKey is XNKYBFQTUVESLA-UYWIDEMCSA-N. The full InChI is InChI=1S/C23H27NO5S/c1-14(25)22-7-15(13-30-22)10-24-11-17-8-20(26)21(9-18(17)12-24)29-19-5-3-16(4-6-19)23(27)28-2/h3-7,13,17-18,20-21,26H,8-12H2,1-2H3/t17-,18+,20+,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 429.54 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172663259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).