1-[[4-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methyl]piperidine

C28H41NO5 — CID 10600486

IUPAC1-[[4-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methyl]piperidine
SMILESC[C@@H]1CCC2[C@@H](C)[C@@H](OCc3ccc(CN4CCCCC4)cc3)OC3O[C@@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C28H41NO5/c1-19-7-12-24-20(2)25(31-26-28(24)23(19)13-14-27(3,32-26)33-34-28)30-18-22-10-8-21(9-11-22)17-29-15-5-4-6-16-29/h8-11,19-20,23-26H,4-7,12-18H2,1-3H3/t19-,20-,23+,24?,25+,26?,27-,28-/m1/s1
InChIKeyQBDZNAOQIOKONC-WZHQQKBQSA-N
MW471.64 g/mol
LogP5.40
Rot. Bonds5

About 1-[[4-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methyl]piperidine

1-[[4-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methyl]piperidine (PubChem CID 10600486) has the molecular formula C28H41NO5 and a molecular weight of 471.64 g/mol. Its IUPAC name is 1-[[4-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methyl]piperidine.

Molecular Properties

Compound Name1-[[4-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methyl]piperidine
PubChem CID10600486
Molecular FormulaC28H41NO5
Molecular Weight471.64 g/mol
Exact Mass471.30
IUPAC Name1-[[4-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methyl]piperidine
SMILESC[C@@H]1CCC2[C@@H](C)[C@@H](OCc3ccc(CN4CCCCC4)cc3)OC3O[C@@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C28H41NO5/c1-19-7-12-24-20(2)25(31-26-28(24)23(19)13-14-27(3,32-26)33-34-28)30-18-22-10-8-21(9-11-22)17-29-15-5-4-6-16-29/h8-11,19-20,23-26H,4-7,12-18H2,1-3H3/t19-,20-,23+,24?,25+,26?,27-,28-/m1/s1
InChIKeyQBDZNAOQIOKONC-WZHQQKBQSA-N
XLogP5.40
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.64
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[[4-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methyl]piperidine with MolForge

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Related Compounds

methyl 4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoate
CID 11112857
5-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]furan-2-carboxylic acid
CID 176697368
1-[[1-methyl-5-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrol-2-yl]methyl]piperidine
CID 44818633
[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methanol
CID 10949484
(1R,4R,5R,8S,9R,10S,12S,13R)-10-ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 163004724
ethyl 2-[4-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenoxy]propanoate
CID 11677572
4-piperidin-1-yl-1-[[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]methyl]piperidine
CID 72944606
2,6-diaminohexanoic acid;4-[[(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid
CID 10076607
(1S,4S,5R,8S,9R,10S,12R,13R)-10-[(2-fluorophenyl)methoxy]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 11014683
N-(4-aminobutyl)-4-[[(1S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzamide
CID 24884723
(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-[3-[4-[3-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]prop-1-ynyl]phenyl]prop-2-ynoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 72946459
2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl 3-piperidin-1-ylpropanoate
CID 10457300

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methyl]piperidine?
The IUPAC name of 1-[[4-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methyl]piperidine (CID 10600486) is 1-[[4-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methyl]piperidine.
What is the SMILES notation for 1-[[4-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methyl]piperidine?
The canonical SMILES for 1-[[4-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methyl]piperidine is C[C@@H]1CCC2[C@@H](C)[C@@H](OCc3ccc(CN4CCCCC4)cc3)OC3O[C@@]4(C)CC[C@@H]1[C@]32OO4.
What is the InChIKey of 1-[[4-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methyl]piperidine?
The InChIKey is QBDZNAOQIOKONC-WZHQQKBQSA-N. The full InChI is InChI=1S/C28H41NO5/c1-19-7-12-24-20(2)25(31-26-28(24)23(19)13-14-27(3,32-26)33-34-28)30-18-22-10-8-21(9-11-22)17-29-15-5-4-6-16-29/h8-11,19-20,23-26H,4-7,12-18H2,1-3H3/t19-,20-,23+,24?,25+,26?,27-,28-/m1/s1.
What are the key properties of 1-[[4-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methyl]piperidine?
1-[[4-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methyl]piperidine has a molecular weight of 471.64 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methyl]piperidine is sourced from PubChem (CID 10600486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).