[(2R,3R,4S)-3,4-bis[(Z)-octadec-9-enoxy]oxolan-2-yl]methyl 1-methylpiperidine-4-carboxylate

C48H89NO5 — CID 166042480

IUPAC[(2R,3R,4S)-3,4-bis[(Z)-octadec-9-enoxy]oxolan-2-yl]methyl 1-methylpiperidine-4-carboxylate
SMILESCCCCCCCC/C=C\CCCCCCCCO[C@@H]1[C@@H](OCCCCCCCC/C=C\CCCCCCCC)CO[C@@H]1COC(=O)C1CCN(C)CC1
InChIInChI=1S/C48H89NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40-51-45-42-53-46(43-54-48(50)44-36-38-49(3)39-37-44)47(45)52-41-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,44-47H,4-17,22-43H2,1-3H3/b20-18-,21-19-/t45-,46+,47+/m0/s1
InChIKeyICUMVBPLYOMPKB-RLJKISOASA-N
MW760.24 g/mol
LogP13.12
Rot. Bonds37

About [(2R,3R,4S)-3,4-bis[(Z)-octadec-9-enoxy]oxolan-2-yl]methyl 1-methylpiperidine-4-carboxylate

[(2R,3R,4S)-3,4-bis[(Z)-octadec-9-enoxy]oxolan-2-yl]methyl 1-methylpiperidine-4-carboxylate (PubChem CID 166042480) has the molecular formula C48H89NO5 and a molecular weight of 760.24 g/mol. Its IUPAC name is [(2R,3R,4S)-3,4-bis[(Z)-octadec-9-enoxy]oxolan-2-yl]methyl 1-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[(2R,3R,4S)-3,4-bis[(Z)-octadec-9-enoxy]oxolan-2-yl]methyl 1-methylpiperidine-4-carboxylate
PubChem CID166042480
Molecular FormulaC48H89NO5
Molecular Weight760.24 g/mol
Exact Mass759.67
IUPAC Name[(2R,3R,4S)-3,4-bis[(Z)-octadec-9-enoxy]oxolan-2-yl]methyl 1-methylpiperidine-4-carboxylate
SMILESCCCCCCCC/C=C\CCCCCCCCO[C@@H]1[C@@H](OCCCCCCCC/C=C\CCCCCCCC)CO[C@@H]1COC(=O)C1CCN(C)CC1
InChIInChI=1S/C48H89NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40-51-45-42-53-46(43-54-48(50)44-36-38-49(3)39-37-44)47(45)52-41-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,44-47H,4-17,22-43H2,1-3H3/b20-18-,21-19-/t45-,46+,47+/m0/s1
InChIKeyICUMVBPLYOMPKB-RLJKISOASA-N
XLogP13.12
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.24
LogP ≤ 513.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S)-3,4-dioctadecoxyoxolan-2-yl]methyl 1,4-dimethylpiperidine-4-carboxylate
CID 166042631
[(14Z,17Z)-5-hydroxy-5-octadeca-9,12-dienyltricosa-14,17-dienyl] 1-methylpiperidine-4-carboxylate
CID 146502964
[(2R,3R,4S)-3,4-di(tetradecoxy)oxolan-2-yl]methyl 1,3-dimethylpyrrolidine-3-carboxylate
CID 166042547
dodecyl 1-methylpiperidine-4-carboxylate
CID 138584013
(3S,4R)-1-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine
CID 46220312
[(4S,5R)-5-[[2-(1-methylpyrrolidin-3-yl)acetyl]oxymethyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 166042503
(3R,4R)-3,4-bis(icos-11-enoxy)-1-methylpyrrolidine
CID 71293134
(3R)-1-methyl-3,4-bis(octadec-9-enoxy)pyrrolidine
CID 123409882
1-methyl-3,4-bis(octadec-9-enoxy)pyrrolidine
CID 123370037
dodecyl 1-methylazepane-4-carboxylate
CID 155143217
[(3S,4S)-5-[[2-(4-methylpiperazin-1-yl)acetyl]oxymethyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 166042598
[(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl] 1-methylpiperidine-4-carboxylate
CID 58069677

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-3,4-bis[(Z)-octadec-9-enoxy]oxolan-2-yl]methyl 1-methylpiperidine-4-carboxylate?
The IUPAC name of [(2R,3R,4S)-3,4-bis[(Z)-octadec-9-enoxy]oxolan-2-yl]methyl 1-methylpiperidine-4-carboxylate (CID 166042480) is [(2R,3R,4S)-3,4-bis[(Z)-octadec-9-enoxy]oxolan-2-yl]methyl 1-methylpiperidine-4-carboxylate.
What is the SMILES notation for [(2R,3R,4S)-3,4-bis[(Z)-octadec-9-enoxy]oxolan-2-yl]methyl 1-methylpiperidine-4-carboxylate?
The canonical SMILES for [(2R,3R,4S)-3,4-bis[(Z)-octadec-9-enoxy]oxolan-2-yl]methyl 1-methylpiperidine-4-carboxylate is CCCCCCCC/C=C\CCCCCCCCO[C@@H]1[C@@H](OCCCCCCCC/C=C\CCCCCCCC)CO[C@@H]1COC(=O)C1CCN(C)CC1.
What is the InChIKey of [(2R,3R,4S)-3,4-bis[(Z)-octadec-9-enoxy]oxolan-2-yl]methyl 1-methylpiperidine-4-carboxylate?
The InChIKey is ICUMVBPLYOMPKB-RLJKISOASA-N. The full InChI is InChI=1S/C48H89NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40-51-45-42-53-46(43-54-48(50)44-36-38-49(3)39-37-44)47(45)52-41-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,44-47H,4-17,22-43H2,1-3H3/b20-18-,21-19-/t45-,46+,47+/m0/s1.
What are the key properties of [(2R,3R,4S)-3,4-bis[(Z)-octadec-9-enoxy]oxolan-2-yl]methyl 1-methylpiperidine-4-carboxylate?
[(2R,3R,4S)-3,4-bis[(Z)-octadec-9-enoxy]oxolan-2-yl]methyl 1-methylpiperidine-4-carboxylate has a molecular weight of 760.24 g/mol, XLogP of 13.12, 37 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-3,4-bis[(Z)-octadec-9-enoxy]oxolan-2-yl]methyl 1-methylpiperidine-4-carboxylate is sourced from PubChem (CID 166042480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).