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

C31H33NO11 — CID 155681590

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

methyl 2,3-dimethoxy-6-[3-[4-methoxy-6-[2-[(4-methoxyphenyl)methoxycarbonylamino]ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate (PubChem CID 155681590) has the molecular formula C31H33NO11 and a molecular weight of 595.60 g/mol. Its IUPAC name is methyl 2,3-dimethoxy-6-[3-[4-methoxy-6-[2-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methoxycarbonylamino]ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate
• PubChem CID: 155681590
• Molecular Formula: C31H33NO11
• Molecular Weight: 595.60 g/mol
• Exact Mass: 595.21
• IUPAC Name: methyl 2,3-dimethoxy-6-[3-[4-methoxy-6-[2-[(4-methoxyphenyl)methoxycarbonylamino]ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate
• SMILES: COC(=O)c1c(C2OC2c2c(CCNC(=O)OCc3ccc(OC)cc3)cc3c(c2OC)OCO3)ccc(OC)c1OC
• InChI: InChI=1S/C31H33NO11/c1-35-19-8-6-17(7-9-19)15-40-31(34)32-13-12-18-14-22-27(42-16-41-22)28(38-4)23(18)29-25(43-29)20-10-11-21(36-2)26(37-3)24(20)30(33)39-5/h6-11,14,25,29H,12-13,15-16H2,1-5H3,(H,32,34)
• InChIKey: PYLKGBUJIYRFOT-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 132.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.60
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methoxycarbonylamino]ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate (CID 155681590) is methyl 2,3-dimethoxy-6-[3-[4-methoxy-6-[2-[(4-methoxyphenyl)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-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methoxycarbonylamino]ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate is COC(=O)c1c(C2OC2c2c(CCNC(=O)OCc3ccc(OC)cc3)cc3c(c2OC)OCO3)ccc(OC)c1OC.

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

The InChIKey is PYLKGBUJIYRFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO11/c1-35-19-8-6-17(7-9-19)15-40-31(34)32-13-12-18-14-22-27(42-16-41-22)28(38-4)23(18)29-25(43-29)20-10-11-21(36-2)26(37-3)24(20)30(33)39-5/h6-11,14,25,29H,12-13,15-16H2,1-5H3,(H,32,34).

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

methyl 2,3-dimethoxy-6-[3-[4-methoxy-6-[2-[(4-methoxyphenyl)methoxycarbonylamino]ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate has a molecular weight of 595.60 g/mol, XLogP of 4.52, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2,3-dimethoxy-6-[3-[4-methoxy-6-[2-[(4-methoxyphenyl)methoxycarbonylamino]ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate is sourced from PubChem (CID 155681590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).