benzyl 5-[hydroxy-(5-oxooxolan-2-yl)methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate

C24H27NO9 — CID 11798686

About benzyl 5-[hydroxy-(5-oxooxolan-2-yl)methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate

benzyl 5-[hydroxy-(5-oxooxolan-2-yl)methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate (PubChem CID 11798686) has the molecular formula C24H27NO9 and a molecular weight of 473.48 g/mol. Its IUPAC name is benzyl 5-[hydroxy-(5-oxooxolan-2-yl)methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: benzyl 5-[hydroxy-(5-oxooxolan-2-yl)methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate
• PubChem CID: 11798686
• Molecular Formula: C24H27NO9
• Molecular Weight: 473.48 g/mol
• Exact Mass: 473.17
• IUPAC Name: benzyl 5-[hydroxy-(5-oxooxolan-2-yl)methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate
• SMILES: COC(=O)CCc1c(C(=O)OCc2ccccc2)[nH]c(C(O)C2CCC(=O)O2)c1CC(=O)OC
• InChI: InChI=1S/C24H27NO9/c1-31-18(26)10-8-15-16(12-20(28)32-2)21(23(29)17-9-11-19(27)34-17)25-22(15)24(30)33-13-14-6-4-3-5-7-14/h3-7,17,23,25,29H,8-13H2,1-2H3
• InChIKey: RPRPOUZWPLRANZ-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 141.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.48
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[hydroxy-(5-oxooxolan-2-yl)methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate?

The IUPAC name of benzyl 5-[hydroxy-(5-oxooxolan-2-yl)methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate (CID 11798686) is benzyl 5-[hydroxy-(5-oxooxolan-2-yl)methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate.

What is the SMILES notation for benzyl 5-[hydroxy-(5-oxooxolan-2-yl)methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate?

The canonical SMILES for benzyl 5-[hydroxy-(5-oxooxolan-2-yl)methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate is COC(=O)CCc1c(C(=O)OCc2ccccc2)[nH]c(C(O)C2CCC(=O)O2)c1CC(=O)OC.

What is the InChIKey of benzyl 5-[hydroxy-(5-oxooxolan-2-yl)methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate?

The InChIKey is RPRPOUZWPLRANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO9/c1-31-18(26)10-8-15-16(12-20(28)32-2)21(23(29)17-9-11-19(27)34-17)25-22(15)24(30)33-13-14-6-4-3-5-7-14/h3-7,17,23,25,29H,8-13H2,1-2H3.

What are the key properties of benzyl 5-[hydroxy-(5-oxooxolan-2-yl)methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate?

benzyl 5-[hydroxy-(5-oxooxolan-2-yl)methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate has a molecular weight of 473.48 g/mol, XLogP of 1.93, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 5-[hydroxy-(5-oxooxolan-2-yl)methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 11798686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).