methyl 2,3-dimethoxy-6-[3-[4-methoxy-6-[2-(methoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate

C24H27NO10 — CID 155681592

About methyl 2,3-dimethoxy-6-[3-[4-methoxy-6-[2-(methoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate

methyl 2,3-dimethoxy-6-[3-[4-methoxy-6-[2-(methoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate (PubChem CID 155681592) has the molecular formula C24H27NO10 and a molecular weight of 489.48 g/mol. Its IUPAC name is methyl 2,3-dimethoxy-6-[3-[4-methoxy-6-[2-(methoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2,3-dimethoxy-6-[3-[4-methoxy-6-[2-(methoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate
• PubChem CID: 155681592
• Molecular Formula: C24H27NO10
• Molecular Weight: 489.48 g/mol
• Exact Mass: 489.16
• IUPAC Name: methyl 2,3-dimethoxy-6-[3-[4-methoxy-6-[2-(methoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate
• SMILES: COC(=O)NCCc1cc2c(c(OC)c1C1OC1c1ccc(OC)c(OC)c1C(=O)OC)OCO2
• InChI: InChI=1S/C24H27NO10/c1-28-14-7-6-13(17(19(14)29-2)23(26)31-4)18-22(35-18)16-12(8-9-25-24(27)32-5)10-15-20(21(16)30-3)34-11-33-15/h6-7,10,18,22H,8-9,11H2,1-5H3,(H,25,27)
• InChIKey: TZKOCVCZBJWNMQ-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 123.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.48
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dimethoxy-6-[3-[4-methoxy-6-[2-(methoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate?

The IUPAC name of methyl 2,3-dimethoxy-6-[3-[4-methoxy-6-[2-(methoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate (CID 155681592) is methyl 2,3-dimethoxy-6-[3-[4-methoxy-6-[2-(methoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate.

What is the SMILES notation for methyl 2,3-dimethoxy-6-[3-[4-methoxy-6-[2-(methoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate?

The canonical SMILES for methyl 2,3-dimethoxy-6-[3-[4-methoxy-6-[2-(methoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate is COC(=O)NCCc1cc2c(c(OC)c1C1OC1c1ccc(OC)c(OC)c1C(=O)OC)OCO2.

What is the InChIKey of methyl 2,3-dimethoxy-6-[3-[4-methoxy-6-[2-(methoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate?

The InChIKey is TZKOCVCZBJWNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO10/c1-28-14-7-6-13(17(19(14)29-2)23(26)31-4)18-22(35-18)16-12(8-9-25-24(27)32-5)10-15-20(21(16)30-3)34-11-33-15/h6-7,10,18,22H,8-9,11H2,1-5H3,(H,25,27).

What are the key properties of methyl 2,3-dimethoxy-6-[3-[4-methoxy-6-[2-(methoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate?

methyl 2,3-dimethoxy-6-[3-[4-methoxy-6-[2-(methoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate has a molecular weight of 489.48 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2,3-dimethoxy-6-[3-[4-methoxy-6-[2-(methoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate is sourced from PubChem (CID 155681592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).