[(2R,3R,4S)-3,4-dioctadecoxyoxolan-2-yl]methyl 1,4-dimethylpiperidine-4-carboxylate

C49H95NO5 — CID 166042631

IUPAC[(2R,3R,4S)-3,4-dioctadecoxyoxolan-2-yl]methyl 1,4-dimethylpiperidine-4-carboxylate
SMILESCCCCCCCCCCCCCCCCCCO[C@@H]1[C@@H](OCCCCCCCCCCCCCCCCCC)CO[C@@H]1COC(=O)C1(C)CCN(C)CC1
InChIInChI=1S/C49H95NO5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-52-45-43-54-46(44-55-48(51)49(3)37-39-50(4)40-38-49)47(45)53-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h45-47H,5-44H2,1-4H3/t45-,46+,47+/m0/s1
InChIKeyBXMVIKARVXVNKU-WEDPTRSYSA-N
MW778.30 g/mol
LogP13.95
Rot. Bonds39

About [(2R,3R,4S)-3,4-dioctadecoxyoxolan-2-yl]methyl 1,4-dimethylpiperidine-4-carboxylate

[(2R,3R,4S)-3,4-dioctadecoxyoxolan-2-yl]methyl 1,4-dimethylpiperidine-4-carboxylate (PubChem CID 166042631) has the molecular formula C49H95NO5 and a molecular weight of 778.30 g/mol. Its IUPAC name is [(2R,3R,4S)-3,4-dioctadecoxyoxolan-2-yl]methyl 1,4-dimethylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[(2R,3R,4S)-3,4-dioctadecoxyoxolan-2-yl]methyl 1,4-dimethylpiperidine-4-carboxylate
PubChem CID166042631
Molecular FormulaC49H95NO5
Molecular Weight778.30 g/mol
Exact Mass777.72
IUPAC Name[(2R,3R,4S)-3,4-dioctadecoxyoxolan-2-yl]methyl 1,4-dimethylpiperidine-4-carboxylate
SMILESCCCCCCCCCCCCCCCCCCO[C@@H]1[C@@H](OCCCCCCCCCCCCCCCCCC)CO[C@@H]1COC(=O)C1(C)CCN(C)CC1
InChIInChI=1S/C49H95NO5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-52-45-43-54-46(44-55-48(51)49(3)37-39-50(4)40-38-49)47(45)53-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h45-47H,5-44H2,1-4H3/t45-,46+,47+/m0/s1
InChIKeyBXMVIKARVXVNKU-WEDPTRSYSA-N
XLogP13.95
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.30
LogP ≤ 513.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S)-3,4-di(tetradecoxy)oxolan-2-yl]methyl 1,3-dimethylpyrrolidine-3-carboxylate
CID 166042547
[(2R,3R,4S)-3,4-bis(2-hexyldecoxy)oxolan-2-yl]methyl 1,4-dimethylpiperidine-4-carboxylate
CID 166042580
[(2R,3R,4S)-3,4-bis[(Z)-octadec-9-enoxy]oxolan-2-yl]methyl 1-methylpiperidine-4-carboxylate
CID 166042480
[(2R,3S)-3,4-bis(2-dodecoxyethoxy)oxolan-2-yl]methanol
CID 166042635
[3,4,5-tris(2-prop-2-enoyloxyethoxy)oxan-2-yl]methyl octadecanoate
CID 91077259
butyl 4-methyl-1-(1-methylpiperidin-4-yl)piperidine-4-carboxylate
CID 58136116
(3S,3aR,6R,6aR)-6-octoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;(3R,3aR,6S,6aR)-6-octoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 157491589
oxiran-2-ylmethyl 1-methylcyclopropane-1-carboxylate
CID 110189647
(3S,6R)-6-pentoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 102301263
2-ethyl-3-methoxy-4-pentoxyoxolane
CID 148653277
hexyl 7-[2-[5-(2-methoxyethoxy)pentanoyloxymethyl]-4-(5-octoxy-5-oxopentoxy)oxolan-3-yl]oxyheptanoate;16-O-hexyl 1-O-octyl 8-[5-(2-methoxyethoxy)pentanoyloxy]hexadecanedioate;3-(2-methoxyethoxy)propylcarbamoyl 3-(7-hexoxy-7-oxoheptoxy)-4-(5-octoxy-5-oxopentoxy)pyrrolidine-1-carboxylate
CID 164969554
[(2S,3S,4S)-3,4-dihydroxyoxolan-2-yl]methyl hexanoate
CID 129219609

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-3,4-dioctadecoxyoxolan-2-yl]methyl 1,4-dimethylpiperidine-4-carboxylate?
The IUPAC name of [(2R,3R,4S)-3,4-dioctadecoxyoxolan-2-yl]methyl 1,4-dimethylpiperidine-4-carboxylate (CID 166042631) is [(2R,3R,4S)-3,4-dioctadecoxyoxolan-2-yl]methyl 1,4-dimethylpiperidine-4-carboxylate.
What is the SMILES notation for [(2R,3R,4S)-3,4-dioctadecoxyoxolan-2-yl]methyl 1,4-dimethylpiperidine-4-carboxylate?
The canonical SMILES for [(2R,3R,4S)-3,4-dioctadecoxyoxolan-2-yl]methyl 1,4-dimethylpiperidine-4-carboxylate is CCCCCCCCCCCCCCCCCCO[C@@H]1[C@@H](OCCCCCCCCCCCCCCCCCC)CO[C@@H]1COC(=O)C1(C)CCN(C)CC1.
What is the InChIKey of [(2R,3R,4S)-3,4-dioctadecoxyoxolan-2-yl]methyl 1,4-dimethylpiperidine-4-carboxylate?
The InChIKey is BXMVIKARVXVNKU-WEDPTRSYSA-N. The full InChI is InChI=1S/C49H95NO5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-52-45-43-54-46(44-55-48(51)49(3)37-39-50(4)40-38-49)47(45)53-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h45-47H,5-44H2,1-4H3/t45-,46+,47+/m0/s1.
What are the key properties of [(2R,3R,4S)-3,4-dioctadecoxyoxolan-2-yl]methyl 1,4-dimethylpiperidine-4-carboxylate?
[(2R,3R,4S)-3,4-dioctadecoxyoxolan-2-yl]methyl 1,4-dimethylpiperidine-4-carboxylate has a molecular weight of 778.30 g/mol, XLogP of 13.95, 39 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-dioctadecoxyoxolan-2-yl]methyl 1,4-dimethylpiperidine-4-carboxylate is sourced from PubChem (CID 166042631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).