methyl 4-[(2R,3R,4S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate

C31H38N2O8 — CID 6668454

About methyl 4-[(2R,3R,4S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate

methyl 4-[(2R,3R,4S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate (PubChem CID 6668454) has the molecular formula C31H38N2O8 and a molecular weight of 566.65 g/mol. Its IUPAC name is methyl 4-[(2R,3R,4S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(2R,3R,4S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate
• PubChem CID: 6668454
• Molecular Formula: C31H38N2O8
• Molecular Weight: 566.65 g/mol
• Exact Mass: 566.26
• IUPAC Name: methyl 4-[(2R,3R,4S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate
• SMILES: CCO[C@@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=CC(c2ccc(C(=O)OC)cc2)[C@H]1CCCO
• InChI: InChI=1S/C31H38N2O8/c1-3-38-31-24(5-4-16-34)25(22-7-9-23(10-8-22)30(36)37-2)18-28(41-31)29(35)33-14-12-32(13-15-33)19-21-6-11-26-27(17-21)40-20-39-26/h6-11,17-18,24-25,31,34H,3-5,12-16,19-20H2,1-2H3/t24-,25?,31-/m1/s1
• InChIKey: GVEDIQVLRBOEFU-GZFNOXKJSA-N
• XLogP: 3.30
• TPSA: 107.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.65
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R,3R,4S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate?

The IUPAC name of methyl 4-[(2R,3R,4S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate (CID 6668454) is methyl 4-[(2R,3R,4S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate.

What is the SMILES notation for methyl 4-[(2R,3R,4S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate?

The canonical SMILES for methyl 4-[(2R,3R,4S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate is CCO[C@@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=CC(c2ccc(C(=O)OC)cc2)[C@H]1CCCO.

What is the InChIKey of methyl 4-[(2R,3R,4S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate?

The InChIKey is GVEDIQVLRBOEFU-GZFNOXKJSA-N. The full InChI is InChI=1S/C31H38N2O8/c1-3-38-31-24(5-4-16-34)25(22-7-9-23(10-8-22)30(36)37-2)18-28(41-31)29(35)33-14-12-32(13-15-33)19-21-6-11-26-27(17-21)40-20-39-26/h6-11,17-18,24-25,31,34H,3-5,12-16,19-20H2,1-2H3/t24-,25?,31-/m1/s1.

What are the key properties of methyl 4-[(2R,3R,4S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate?

methyl 4-[(2R,3R,4S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate has a molecular weight of 566.65 g/mol, XLogP of 3.30, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2R,3R,4S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate is sourced from PubChem (CID 6668454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).