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

C25H29NO6 — CID 172668134

IUPACmethyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(2-methoxy-6-methylbenzoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
SMILESCOC(=O)c1cccc(O[C@@H]2C[C@@H]3CN(C(=O)c4c(C)cccc4OC)C[C@@H]3C[C@H]2O)c1
InChIInChI=1S/C25H29NO6/c1-15-6-4-9-21(30-2)23(15)24(28)26-13-17-11-20(27)22(12-18(17)14-26)32-19-8-5-7-16(10-19)25(29)31-3/h4-10,17-18,20,22,27H,11-14H2,1-3H3/t17-,18+,20+,22+/m0/s1
InChIKeyCUIVSCZKGVGALU-XHYAQGIWSA-N
MW439.51 g/mol
LogP3.08
Rot. Bonds5

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

methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(2-methoxy-6-methylbenzoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate (PubChem CID 172668134) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(2-methoxy-6-methylbenzoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(2-methoxy-6-methylbenzoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
PubChem CID172668134
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Namemethyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(2-methoxy-6-methylbenzoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
SMILESCOC(=O)c1cccc(O[C@@H]2C[C@@H]3CN(C(=O)c4c(C)cccc4OC)C[C@@H]3C[C@H]2O)c1
InChIInChI=1S/C25H29NO6/c1-15-6-4-9-21(30-2)23(15)24(28)26-13-17-11-20(27)22(12-18(17)14-26)32-19-8-5-7-16(10-19)25(29)31-3/h4-10,17-18,20,22,27H,11-14H2,1-3H3/t17-,18+,20+,22+/m0/s1
InChIKeyCUIVSCZKGVGALU-XHYAQGIWSA-N
XLogP3.08
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 3-[[(3aS,5R,6R,7aR)-2-(2-fluoro-6-methylbenzoyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172668894
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
methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-[2-(2-methoxyphenyl)acetyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172667617
methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(4-methyl-1,3-thiazole-5-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172667694
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
methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(4-methoxybutanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172662991
methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(2-piperidin-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172666525
methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(4-methoxybutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172668543
methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(piperidin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate;dihydrochloride
CID 172911278
methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172665785
methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-[(2-methoxypyrimidin-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172658248
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(2-methoxy-6-methylbenzoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate?
The IUPAC name of methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(2-methoxy-6-methylbenzoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate (CID 172668134) is methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(2-methoxy-6-methylbenzoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate.
What is the SMILES notation for methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(2-methoxy-6-methylbenzoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate?
The canonical SMILES for methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(2-methoxy-6-methylbenzoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate is COC(=O)c1cccc(O[C@@H]2C[C@@H]3CN(C(=O)c4c(C)cccc4OC)C[C@@H]3C[C@H]2O)c1.
What is the InChIKey of methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(2-methoxy-6-methylbenzoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate?
The InChIKey is CUIVSCZKGVGALU-XHYAQGIWSA-N. The full InChI is InChI=1S/C25H29NO6/c1-15-6-4-9-21(30-2)23(15)24(28)26-13-17-11-20(27)22(12-18(17)14-26)32-19-8-5-7-16(10-19)25(29)31-3/h4-10,17-18,20,22,27H,11-14H2,1-3H3/t17-,18+,20+,22+/m0/s1.
What are the key properties of methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(2-methoxy-6-methylbenzoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate?
methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(2-methoxy-6-methylbenzoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate has a molecular weight of 439.51 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(2-methoxy-6-methylbenzoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate is sourced from PubChem (CID 172668134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).