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

C45H87NO5 — CID 166042580

IUPAC[(2R,3R,4S)-3,4-bis(2-hexyldecoxy)oxolan-2-yl]methyl 1,4-dimethylpiperidine-4-carboxylate
SMILESCCCCCCCCC(CCCCCC)CO[C@@H]1[C@@H](OCC(CCCCCC)CCCCCCCC)CO[C@@H]1COC(=O)C1(C)CCN(C)CC1
InChIInChI=1S/C45H87NO5/c1-7-11-15-19-21-25-29-39(27-23-17-13-9-3)35-48-41-37-49-42(38-51-44(47)45(5)31-33-46(6)34-32-45)43(41)50-36-40(28-24-18-14-10-4)30-26-22-20-16-12-8-2/h39-43H,7-38H2,1-6H3/t39?,40?,41-,42+,43+/m0/s1
InChIKeyPYZUVTHWRXUXOB-FLABDNAUSA-N
MW722.19 g/mol
LogP12.11
Rot. Bonds33

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

[(2R,3R,4S)-3,4-bis(2-hexyldecoxy)oxolan-2-yl]methyl 1,4-dimethylpiperidine-4-carboxylate (PubChem CID 166042580) has the molecular formula C45H87NO5 and a molecular weight of 722.19 g/mol. Its IUPAC name is [(2R,3R,4S)-3,4-bis(2-hexyldecoxy)oxolan-2-yl]methyl 1,4-dimethylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[(2R,3R,4S)-3,4-bis(2-hexyldecoxy)oxolan-2-yl]methyl 1,4-dimethylpiperidine-4-carboxylate
PubChem CID166042580
Molecular FormulaC45H87NO5
Molecular Weight722.19 g/mol
Exact Mass721.66
IUPAC Name[(2R,3R,4S)-3,4-bis(2-hexyldecoxy)oxolan-2-yl]methyl 1,4-dimethylpiperidine-4-carboxylate
SMILESCCCCCCCCC(CCCCCC)CO[C@@H]1[C@@H](OCC(CCCCCC)CCCCCCCC)CO[C@@H]1COC(=O)C1(C)CCN(C)CC1
InChIInChI=1S/C45H87NO5/c1-7-11-15-19-21-25-29-39(27-23-17-13-9-3)35-48-41-37-49-42(38-51-44(47)45(5)31-33-46(6)34-32-45)43(41)50-36-40(28-24-18-14-10-4)30-26-22-20-16-12-8-2/h39-43H,7-38H2,1-6H3/t39?,40?,41-,42+,43+/m0/s1
InChIKeyPYZUVTHWRXUXOB-FLABDNAUSA-N
XLogP12.11
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.19
LogP ≤ 512.11
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-dioctadecoxyoxolan-2-yl]methyl 1,4-dimethylpiperidine-4-carboxylate
CID 166042631
[(2R,3R,4S)-3,4-di(tetradecoxy)oxolan-2-yl]methyl 1,3-dimethylpyrrolidine-3-carboxylate
CID 166042547
[(2R,3R,4S)-3,4-bis[(Z)-octadec-9-enoxy]oxolan-2-yl]methyl 1-methylpiperidine-4-carboxylate
CID 166042480
(2R,3R,4S,5R)-2-(2-dodecylhexadecoxy)oxane-3,4,5-triol
CID 171369914
(2R,4R,5R)-2-(2-decyltetradecoxy)oxane-3,4,5-triol
CID 172641905
butyl 4-methyl-1-(1-methylpiperidin-4-yl)piperidine-4-carboxylate
CID 58136116
4-O-(11-amino-2-octyl-11-oxoundecyl) 1-O-(oxiran-2-ylmethyl) butanedioate
CID 88974314
oxiran-2-ylmethyl 1-methylcyclopropane-1-carboxylate
CID 110189647
(2-decyl-12-octoxy-12-oxododecyl) 1-methylpiperidine-4-carboxylate
CID 138599007
2-[9-(2-butyloctoxy)-9-oxononyl]dodecyl 4-methylpiperazine-1-carboxylate;methane
CID 159905305
hexyl 2-octyldecanoate;2-[5-[2-[2-[6-(2-octyldecanoyloxy)hexoxy]propoxy]ethoxy]pentoxy]ethyl 1,4-dimethylpiperidine-4-carboxylate;uranium(2+)
CID 168985511
2-[9-oxo-9-(3-pentyloctoxy)nonyl]dodecyl 1-methylpiperidine-4-carboxylate
CID 138583996

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-3,4-bis(2-hexyldecoxy)oxolan-2-yl]methyl 1,4-dimethylpiperidine-4-carboxylate?
The IUPAC name of [(2R,3R,4S)-3,4-bis(2-hexyldecoxy)oxolan-2-yl]methyl 1,4-dimethylpiperidine-4-carboxylate (CID 166042580) is [(2R,3R,4S)-3,4-bis(2-hexyldecoxy)oxolan-2-yl]methyl 1,4-dimethylpiperidine-4-carboxylate.
What is the SMILES notation for [(2R,3R,4S)-3,4-bis(2-hexyldecoxy)oxolan-2-yl]methyl 1,4-dimethylpiperidine-4-carboxylate?
The canonical SMILES for [(2R,3R,4S)-3,4-bis(2-hexyldecoxy)oxolan-2-yl]methyl 1,4-dimethylpiperidine-4-carboxylate is CCCCCCCCC(CCCCCC)CO[C@@H]1[C@@H](OCC(CCCCCC)CCCCCCCC)CO[C@@H]1COC(=O)C1(C)CCN(C)CC1.
What is the InChIKey of [(2R,3R,4S)-3,4-bis(2-hexyldecoxy)oxolan-2-yl]methyl 1,4-dimethylpiperidine-4-carboxylate?
The InChIKey is PYZUVTHWRXUXOB-FLABDNAUSA-N. The full InChI is InChI=1S/C45H87NO5/c1-7-11-15-19-21-25-29-39(27-23-17-13-9-3)35-48-41-37-49-42(38-51-44(47)45(5)31-33-46(6)34-32-45)43(41)50-36-40(28-24-18-14-10-4)30-26-22-20-16-12-8-2/h39-43H,7-38H2,1-6H3/t39?,40?,41-,42+,43+/m0/s1.
What are the key properties of [(2R,3R,4S)-3,4-bis(2-hexyldecoxy)oxolan-2-yl]methyl 1,4-dimethylpiperidine-4-carboxylate?
[(2R,3R,4S)-3,4-bis(2-hexyldecoxy)oxolan-2-yl]methyl 1,4-dimethylpiperidine-4-carboxylate has a molecular weight of 722.19 g/mol, XLogP of 12.11, 33 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(2-hexyldecoxy)oxolan-2-yl]methyl 1,4-dimethylpiperidine-4-carboxylate is sourced from PubChem (CID 166042580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).