methyl 3-[(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)amino]propanoate

C20H21NO7 — CID 102414570

About methyl 3-[(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)amino]propanoate

methyl 3-[(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)amino]propanoate (PubChem CID 102414570) has the molecular formula C20H21NO7 and a molecular weight of 387.39 g/mol. Its IUPAC name is methyl 3-[(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)amino]propanoate
• PubChem CID: 102414570
• Molecular Formula: C20H21NO7
• Molecular Weight: 387.39 g/mol
• Exact Mass: 387.13
• IUPAC Name: methyl 3-[(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)amino]propanoate
• SMILES: COC(=O)CCNc1ccc2c(c1OC)C(=O)OCc1cc(C)cc(O)c1O2
• InChI: InChI=1S/C20H21NO7/c1-11-8-12-10-27-20(24)17-15(28-18(12)14(22)9-11)5-4-13(19(17)26-3)21-7-6-16(23)25-2/h4-5,8-9,21-22H,6-7,10H2,1-3H3
• InChIKey: PWFICWPFGBSBBN-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 103.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.39
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)amino]propanoate?

The IUPAC name of methyl 3-[(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)amino]propanoate (CID 102414570) is methyl 3-[(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)amino]propanoate.

What is the SMILES notation for methyl 3-[(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)amino]propanoate?

The canonical SMILES for methyl 3-[(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)amino]propanoate is COC(=O)CCNc1ccc2c(c1OC)C(=O)OCc1cc(C)cc(O)c1O2.

What is the InChIKey of methyl 3-[(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)amino]propanoate?

The InChIKey is PWFICWPFGBSBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO7/c1-11-8-12-10-27-20(24)17-15(28-18(12)14(22)9-11)5-4-13(19(17)26-3)21-7-6-16(23)25-2/h4-5,8-9,21-22H,6-7,10H2,1-3H3.

What are the key properties of methyl 3-[(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)amino]propanoate?

methyl 3-[(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)amino]propanoate has a molecular weight of 387.39 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)amino]propanoate is sourced from PubChem (CID 102414570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).