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

C21H31NO5 — CID 172668543

IUPACmethyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(4-methoxybutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
SMILESCOCCCCN1C[C@H]2C[C@@H](Oc3cccc(C(=O)OC)c3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C21H31NO5/c1-25-9-4-3-8-22-13-16-11-19(23)20(12-17(16)14-22)27-18-7-5-6-15(10-18)21(24)26-2/h5-7,10,16-17,19-20,23H,3-4,8-9,11-14H2,1-2H3/t16-,17+,19+,20+/m0/s1
InChIKeyRXOPCCWYSSYIFS-ONCXSQPRSA-N
MW377.48 g/mol
LogP2.35
Rot. Bonds8

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

methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(4-methoxybutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate (PubChem CID 172668543) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(4-methoxybutyl)-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-(4-methoxybutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
PubChem CID172668543
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Namemethyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(4-methoxybutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
SMILESCOCCCCN1C[C@H]2C[C@@H](Oc3cccc(C(=O)OC)c3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C21H31NO5/c1-25-9-4-3-8-22-13-16-11-19(23)20(12-17(16)14-22)27-18-7-5-6-15(10-18)21(24)26-2/h5-7,10,16-17,19-20,23H,3-4,8-9,11-14H2,1-2H3/t16-,17+,19+,20+/m0/s1
InChIKeyRXOPCCWYSSYIFS-ONCXSQPRSA-N
XLogP2.35
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(4-methoxybutyl)-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)-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-[(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-(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-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172662510
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-(1H-pyrazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172655762
methyl 3-[[(3aS,5R,6R,7aR)-2-[(5-ethyl-2-pyridinyl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 175640452
methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172673431
methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(imidazo[1,5-a]pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172671348
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-quinolin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172656625

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(4-methoxybutyl)-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-(4-methoxybutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate (CID 172668543) is methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(4-methoxybutyl)-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-(4-methoxybutyl)-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-(4-methoxybutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate is COCCCCN1C[C@H]2C[C@@H](Oc3cccc(C(=O)OC)c3)[C@H](O)C[C@H]2C1.
What is the InChIKey of methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(4-methoxybutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate?
The InChIKey is RXOPCCWYSSYIFS-ONCXSQPRSA-N. The full InChI is InChI=1S/C21H31NO5/c1-25-9-4-3-8-22-13-16-11-19(23)20(12-17(16)14-22)27-18-7-5-6-15(10-18)21(24)26-2/h5-7,10,16-17,19-20,23H,3-4,8-9,11-14H2,1-2H3/t16-,17+,19+,20+/m0/s1.
What are the key properties of methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(4-methoxybutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate?
methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(4-methoxybutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate has a molecular weight of 377.48 g/mol, XLogP of 2.35, 8 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-(4-methoxybutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate is sourced from PubChem (CID 172668543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).