[(1R,4R,5R,8R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutanoate

C31H42N2O9 — CID 124917892

About [(1R,4R,5R,8R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutanoate

[(1R,4R,5R,8R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutanoate (PubChem CID 124917892) has the molecular formula C31H42N2O9 and a molecular weight of 586.68 g/mol. Its IUPAC name is [(1R,4R,5R,8R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutanoate.

Molecular Properties

• Compound Name: [(1R,4R,5R,8R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutanoate
• PubChem CID: 124917892
• Molecular Formula: C31H42N2O9
• Molecular Weight: 586.68 g/mol
• Exact Mass: 586.29
• IUPAC Name: [(1R,4R,5R,8R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutanoate
• SMILES: C[C@H]1[C@H](OC(=O)CCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@H]1[C@@]24OO3
• InChI: InChI=1S/C31H42N2O9/c1-19-4-6-23-20(2)28(39-29-31(23)22(19)10-11-30(3,40-29)41-42-31)38-27(35)9-8-26(34)33-14-12-32(13-15-33)17-21-5-7-24-25(16-21)37-18-36-24/h5,7,16,19-20,22-23,28-29H,4,6,8-15,17-18H2,1-3H3/t19-,20-,22-,23-,28-,29-,30-,31-/m1/s1
• InChIKey: UZEOVNLCUPRZCB-DBVVXOJGSA-N
• XLogP: 3.59
• TPSA: 105.23 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.68
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5R,8R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutanoate?

The IUPAC name of [(1R,4R,5R,8R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutanoate (CID 124917892) is [(1R,4R,5R,8R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutanoate.

What is the SMILES notation for [(1R,4R,5R,8R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutanoate?

The canonical SMILES for [(1R,4R,5R,8R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutanoate is C[C@H]1[C@H](OC(=O)CCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@H]1[C@@]24OO3.

What is the InChIKey of [(1R,4R,5R,8R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutanoate?

The InChIKey is UZEOVNLCUPRZCB-DBVVXOJGSA-N. The full InChI is InChI=1S/C31H42N2O9/c1-19-4-6-23-20(2)28(39-29-31(23)22(19)10-11-30(3,40-29)41-42-31)38-27(35)9-8-26(34)33-14-12-32(13-15-33)17-21-5-7-24-25(16-21)37-18-36-24/h5,7,16,19-20,22-23,28-29H,4,6,8-15,17-18H2,1-3H3/t19-,20-,22-,23-,28-,29-,30-,31-/m1/s1.

What are the key properties of [(1R,4R,5R,8R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutanoate?

[(1R,4R,5R,8R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutanoate has a molecular weight of 586.68 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R,5R,8R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 124917892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).