[(1S,4S,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-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutanoate

C31H44N2O7 — CID 99934312

IUPAC[(1S,4S,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-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutanoate
SMILESCc1ccc(C)c(N2CCN(C(=O)CCC(=O)O[C@@H]3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@H]([C@H]3C)[C@@]46OO5)CC2)c1
InChIInChI=1S/C31H44N2O7/c1-19-6-7-21(3)25(18-19)32-14-16-33(17-15-32)26(34)10-11-27(35)36-28-22(4)24-9-8-20(2)23-12-13-30(5)38-29(37-28)31(23,24)40-39-30/h6-7,18,20,22-24,28-29H,8-17H2,1-5H3/t20-,22-,23+,24-,28-,29-,30+,31-/m1/s1
InChIKeyIUZNRCKFBVQXRE-JKNYSGLQSA-N
MW556.70 g/mol
LogP4.48
Rot. Bonds5

About [(1S,4S,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-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutanoate

[(1S,4S,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-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutanoate (PubChem CID 99934312) has the molecular formula C31H44N2O7 and a molecular weight of 556.70 g/mol. Its IUPAC name is [(1S,4S,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-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Name[(1S,4S,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-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutanoate
PubChem CID99934312
Molecular FormulaC31H44N2O7
Molecular Weight556.70 g/mol
Exact Mass556.31
IUPAC Name[(1S,4S,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-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutanoate
SMILESCc1ccc(C)c(N2CCN(C(=O)CCC(=O)O[C@@H]3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@H]([C@H]3C)[C@@]46OO5)CC2)c1
InChIInChI=1S/C31H44N2O7/c1-19-6-7-21(3)25(18-19)32-14-16-33(17-15-32)26(34)10-11-27(35)36-28-22(4)24-9-8-20(2)23-12-13-30(5)38-29(37-28)31(23,24)40-39-30/h6-7,18,20,22-24,28-29H,8-17H2,1-5H3/t20-,22-,23+,24-,28-,29-,30+,31-/m1/s1
InChIKeyIUZNRCKFBVQXRE-JKNYSGLQSA-N
XLogP4.48
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.70
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,4S,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-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,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-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutanoate?
The IUPAC name of [(1S,4S,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-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutanoate (CID 99934312) is [(1S,4S,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-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutanoate.
What is the SMILES notation for [(1S,4S,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-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutanoate?
The canonical SMILES for [(1S,4S,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-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutanoate is Cc1ccc(C)c(N2CCN(C(=O)CCC(=O)O[C@@H]3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@H]([C@H]3C)[C@@]46OO5)CC2)c1.
What is the InChIKey of [(1S,4S,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-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutanoate?
The InChIKey is IUZNRCKFBVQXRE-JKNYSGLQSA-N. The full InChI is InChI=1S/C31H44N2O7/c1-19-6-7-21(3)25(18-19)32-14-16-33(17-15-32)26(34)10-11-27(35)36-28-22(4)24-9-8-20(2)23-12-13-30(5)38-29(37-28)31(23,24)40-39-30/h6-7,18,20,22-24,28-29H,8-17H2,1-5H3/t20-,22-,23+,24-,28-,29-,30+,31-/m1/s1.
What are the key properties of [(1S,4S,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-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutanoate?
[(1S,4S,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-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutanoate has a molecular weight of 556.70 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,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-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 99934312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).