[(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-octylpiperidin-2-yl]methyl butanoate

C30H53NO8 — CID 11952074

IUPAC[(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-octylpiperidin-2-yl]methyl butanoate
SMILESCCCCCCCCN1C[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]1COC(=O)CCC
InChIInChI=1S/C30H53NO8/c1-6-11-12-13-14-15-20-31-21-24(37-26(33)17-8-3)30(39-28(35)19-10-5)29(38-27(34)18-9-4)23(31)22-36-25(32)16-7-2/h23-24,29-30H,6-22H2,1-5H3/t23-,24+,29-,30-/m1/s1
InChIKeyHIDXMKRQMCJVNH-XSHKJCDBSA-N
MW555.75 g/mol
LogP5.51
Rot. Bonds20

About [(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-octylpiperidin-2-yl]methyl butanoate

[(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-octylpiperidin-2-yl]methyl butanoate (PubChem CID 11952074) has the molecular formula C30H53NO8 and a molecular weight of 555.75 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-octylpiperidin-2-yl]methyl butanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-octylpiperidin-2-yl]methyl butanoate
PubChem CID11952074
Molecular FormulaC30H53NO8
Molecular Weight555.75 g/mol
Exact Mass555.38
IUPAC Name[(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-octylpiperidin-2-yl]methyl butanoate
SMILESCCCCCCCCN1C[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]1COC(=O)CCC
InChIInChI=1S/C30H53NO8/c1-6-11-12-13-14-15-20-31-21-24(37-26(33)17-8-3)30(39-28(35)19-10-5)29(38-27(34)18-9-4)23(31)22-36-25(32)16-7-2/h23-24,29-30H,6-22H2,1-5H3/t23-,24+,29-,30-/m1/s1
InChIKeyHIDXMKRQMCJVNH-XSHKJCDBSA-N
XLogP5.51
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.75
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-octylpiperidin-2-yl]methyl butanoate with MolForge

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Related Compounds

[(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-pentadecylpiperidin-2-yl]methyl butanoate
CID 11952249
[(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-(8-methylnonyl)piperidin-2-yl]methyl butanoate
CID 11949941
[2-octanoyloxy-3-(octanoyloxymethyl)cyclohexyl]methyl octanoate
CID 102393975
[(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-deuteriopiperidin-2-yl]methyl butanoate
CID 139833602
[(2R,3S,4R)-3,4-di(butanoyloxy)-6-hydroxyoxan-2-yl]methyl butanoate
CID 151310518
pentadecyl butanoate
CID 560582
[1-methyl-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate
CID 158043530
dodecyl 3-[4-(3-dodecoxy-3-oxopropyl)-2,5-dimethylpiperazin-1-yl]propanoate
CID 20607045
(4-docosanoyloxyoxolan-3-yl) docosanoate
CID 22892352
1,2-di(tetradecyl)pyrrolidine-3,4-dicarboxamide
CID 175161181
[(3S,4S,5R)-5-[5-(dimethylamino)pentanoyloxymethyl]-4-tetradecanoyloxyoxolan-3-yl] tetradecanoate
CID 166042579
butane;dodecyl butanoate
CID 91569021

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-octylpiperidin-2-yl]methyl butanoate?
The IUPAC name of [(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-octylpiperidin-2-yl]methyl butanoate (CID 11952074) is [(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-octylpiperidin-2-yl]methyl butanoate.
What is the SMILES notation for [(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-octylpiperidin-2-yl]methyl butanoate?
The canonical SMILES for [(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-octylpiperidin-2-yl]methyl butanoate is CCCCCCCCN1C[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]1COC(=O)CCC.
What is the InChIKey of [(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-octylpiperidin-2-yl]methyl butanoate?
The InChIKey is HIDXMKRQMCJVNH-XSHKJCDBSA-N. The full InChI is InChI=1S/C30H53NO8/c1-6-11-12-13-14-15-20-31-21-24(37-26(33)17-8-3)30(39-28(35)19-10-5)29(38-27(34)18-9-4)23(31)22-36-25(32)16-7-2/h23-24,29-30H,6-22H2,1-5H3/t23-,24+,29-,30-/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-octylpiperidin-2-yl]methyl butanoate?
[(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-octylpiperidin-2-yl]methyl butanoate has a molecular weight of 555.75 g/mol, XLogP of 5.51, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-octylpiperidin-2-yl]methyl butanoate is sourced from PubChem (CID 11952074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).