[(3R,5S)-5-(octadecoxymethyl)oxolan-3-yl]methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate

C33H60NO4S+ — CID 54133395

IUPAC[(3R,5S)-5-(octadecoxymethyl)oxolan-3-yl]methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H]1C[C@@H](COC(=O)CCCCC[n+]2ccsc2)CO1
InChIInChI=1S/C33H60NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-36-29-32-26-31(27-37-32)28-38-33(35)21-18-17-19-22-34-23-25-39-30-34/h23,25,30-32H,2-22,24,26-29H2,1H3/q+1/t31-,32+/m1/s1
InChIKeyNVYLTIQWEFPKBU-ZWXJPIIXSA-N
MW566.91 g/mol
LogP8.82
Rot. Bonds27

About [(3R,5S)-5-(octadecoxymethyl)oxolan-3-yl]methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate

[(3R,5S)-5-(octadecoxymethyl)oxolan-3-yl]methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate (PubChem CID 54133395) has the molecular formula C33H60NO4S+ and a molecular weight of 566.91 g/mol. Its IUPAC name is [(3R,5S)-5-(octadecoxymethyl)oxolan-3-yl]methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate.

Molecular Properties

Compound Name[(3R,5S)-5-(octadecoxymethyl)oxolan-3-yl]methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate
PubChem CID54133395
Molecular FormulaC33H60NO4S+
Molecular Weight566.91 g/mol
Exact Mass566.42
IUPAC Name[(3R,5S)-5-(octadecoxymethyl)oxolan-3-yl]methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H]1C[C@@H](COC(=O)CCCCC[n+]2ccsc2)CO1
InChIInChI=1S/C33H60NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-36-29-32-26-31(27-37-32)28-38-33(35)21-18-17-19-22-34-23-25-39-30-34/h23,25,30-32H,2-22,24,26-29H2,1H3/q+1/t31-,32+/m1/s1
InChIKeyNVYLTIQWEFPKBU-ZWXJPIIXSA-N
XLogP8.82
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.91
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(3R,5S)-5-(octadecoxymethyl)oxolan-3-yl]methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate with MolForge

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Launch Full Analysis

Related Compounds

3-[7-[[(2S,4R)-4-hexadecyloxolan-2-yl]methoxy]heptyl]-1,3-thiazol-3-ium
CID 54059373
[(2S,4R)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 8-(1,3-thiazol-3-ium-3-yl)octanoate
CID 88527928
4-methylbenzenesulfonate;[4-(pentadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate
CID 14785903
3-[5-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]pentyl]-1,3-thiazol-3-ium
CID 19983307
3-[7-[[(2R,4R)-2-pentadecyl-1,3-dioxolan-4-yl]methoxy]heptyl]-1,3-thiazol-3-ium
CID 88528061
2-[6-(1,3-thiazol-3-ium-3-yl)hexanoyloxymethyl]prop-2-enyl hexadecanoate bromide
CID 67936937
(2-heptadecyl-1,3-dioxolan-4-yl)methyl 8-(1,3-thiazol-3-ium-3-yl)octanoate;4-methylbenzenesulfonate
CID 19983304
4-methylbenzenesulfonate;[(2S,4R)-2-pentadecyl-1,3-dioxolan-4-yl]methyl 7-(1,3-thiazol-3-ium-3-yl)heptanoate
CID 88528215
[5-(octadecoxymethyl)oxolan-3-yl]methanol
CID 14785862
[4-(hexadecoxymethyl)oxolan-2-yl]methyl 6-[2-(4-methylphenyl)sulfonyloxy-2H-1,3-thiazol-3-yl]hexanoate
CID 88515816
[(2S,4S)-4-(dodecoxymethyl)oxolan-2-yl]methanol
CID 18644179
[(2R,4R)-4-(octadecoxymethyl)oxolan-2-yl]methanol
CID 67903515

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-(octadecoxymethyl)oxolan-3-yl]methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate?
The IUPAC name of [(3R,5S)-5-(octadecoxymethyl)oxolan-3-yl]methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate (CID 54133395) is [(3R,5S)-5-(octadecoxymethyl)oxolan-3-yl]methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate.
What is the SMILES notation for [(3R,5S)-5-(octadecoxymethyl)oxolan-3-yl]methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate?
The canonical SMILES for [(3R,5S)-5-(octadecoxymethyl)oxolan-3-yl]methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate is CCCCCCCCCCCCCCCCCCOC[C@@H]1C[C@@H](COC(=O)CCCCC[n+]2ccsc2)CO1.
What is the InChIKey of [(3R,5S)-5-(octadecoxymethyl)oxolan-3-yl]methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate?
The InChIKey is NVYLTIQWEFPKBU-ZWXJPIIXSA-N. The full InChI is InChI=1S/C33H60NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-36-29-32-26-31(27-37-32)28-38-33(35)21-18-17-19-22-34-23-25-39-30-34/h23,25,30-32H,2-22,24,26-29H2,1H3/q+1/t31-,32+/m1/s1.
What are the key properties of [(3R,5S)-5-(octadecoxymethyl)oxolan-3-yl]methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate?
[(3R,5S)-5-(octadecoxymethyl)oxolan-3-yl]methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate has a molecular weight of 566.91 g/mol, XLogP of 8.82, 27 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-(octadecoxymethyl)oxolan-3-yl]methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate is sourced from PubChem (CID 54133395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).