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

C27H31NO5 — CID 172673431

About 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

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 (PubChem CID 172673431) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 172673431
• Molecular Formula: C27H31NO5
• Molecular Weight: 449.55 g/mol
• Exact Mass: 449.22
• IUPAC Name: 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
• SMILES: COC(=O)c1cccc(O[C@@H]2C[C@@H]3CN(Cc4ccc(C#CCCO)cc4)C[C@@H]3C[C@H]2O)c1
• InChI: InChI=1S/C27H31NO5/c1-32-27(31)21-6-4-7-24(13-21)33-26-15-23-18-28(17-22(23)14-25(26)30)16-20-10-8-19(9-11-20)5-2-3-12-29/h4,6-11,13,22-23,25-26,29-30H,3,12,14-18H2,1H3/t22-,23+,25+,26+/m0/s1
• InChIKey: GGOIIUVAMGYXAE-BKJQLSFMSA-N
• XLogP: 2.86
• TPSA: 79.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.55
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)c1cccc(O[C@@H]2C[C@@H]3CN(Cc4ccc(C#CCCO)cc4)C[C@@H]3C[C@H]2O)c1.

What is the InChIKey of 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?

The InChIKey is GGOIIUVAMGYXAE-BKJQLSFMSA-N. The full InChI is InChI=1S/C27H31NO5/c1-32-27(31)21-6-4-7-24(13-21)33-26-15-23-18-28(17-22(23)14-25(26)30)16-20-10-8-19(9-11-20)5-2-3-12-29/h4,6-11,13,22-23,25-26,29-30H,3,12,14-18H2,1H3/t22-,23+,25+,26+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 449.55 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 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-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate is sourced from PubChem (CID 172673431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).