[4-(hexadecoxymethyl)oxolan-2-yl]methyl 6-[2-(4-methylphenyl)sulfonyloxy-2H-1,3-thiazol-3-yl]hexanoate

C38H63NO7S2 — CID 88515816

IUPAC[4-(hexadecoxymethyl)oxolan-2-yl]methyl 6-[2-(4-methylphenyl)sulfonyloxy-2H-1,3-thiazol-3-yl]hexanoate
SMILESCCCCCCCCCCCCCCCCOCC1COC(COC(=O)CCCCCN2C=CSC2OS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C38H63NO7S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-27-43-30-34-29-35(44-31-34)32-45-37(40)20-17-16-18-25-39-26-28-47-38(39)46-48(41,42)36-23-21-33(2)22-24-36/h21-24,26,28,34-35,38H,3-20,25,27,29-32H2,1-2H3
InChIKeyAZZZMEYEABNYEM-UHFFFAOYSA-N
MW710.06 g/mol
LogP9.51
Rot. Bonds28

About [4-(hexadecoxymethyl)oxolan-2-yl]methyl 6-[2-(4-methylphenyl)sulfonyloxy-2H-1,3-thiazol-3-yl]hexanoate

[4-(hexadecoxymethyl)oxolan-2-yl]methyl 6-[2-(4-methylphenyl)sulfonyloxy-2H-1,3-thiazol-3-yl]hexanoate (PubChem CID 88515816) has the molecular formula C38H63NO7S2 and a molecular weight of 710.06 g/mol. Its IUPAC name is [4-(hexadecoxymethyl)oxolan-2-yl]methyl 6-[2-(4-methylphenyl)sulfonyloxy-2H-1,3-thiazol-3-yl]hexanoate.

Molecular Properties

Compound Name[4-(hexadecoxymethyl)oxolan-2-yl]methyl 6-[2-(4-methylphenyl)sulfonyloxy-2H-1,3-thiazol-3-yl]hexanoate
PubChem CID88515816
Molecular FormulaC38H63NO7S2
Molecular Weight710.06 g/mol
Exact Mass709.40
IUPAC Name[4-(hexadecoxymethyl)oxolan-2-yl]methyl 6-[2-(4-methylphenyl)sulfonyloxy-2H-1,3-thiazol-3-yl]hexanoate
SMILESCCCCCCCCCCCCCCCCOCC1COC(COC(=O)CCCCCN2C=CSC2OS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C38H63NO7S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-27-43-30-34-29-35(44-31-34)32-45-37(40)20-17-16-18-25-39-26-28-47-38(39)46-48(41,42)36-23-21-33(2)22-24-36/h21-24,26,28,34-35,38H,3-20,25,27,29-32H2,1-2H3
InChIKeyAZZZMEYEABNYEM-UHFFFAOYSA-N
XLogP9.51
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.06
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-[6-[[4-(hexadecoxymethyl)oxolan-2-yl]methoxy]hexyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate
CID 88515826
[3-[8-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxy]octyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate
CID 88528190
[3-[6-[(2-nonadecyl-1,3-dioxolan-4-yl)methoxy]hexyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate
CID 88528239
[3-[6-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]hexyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate
CID 88528133
4-methylbenzenesulfonate;[4-(pentadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate
CID 14785903
[(3R,5S)-5-(octadecoxymethyl)oxolan-3-yl]methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate
CID 54133395
2-(hexadecoxymethyl)-4-(hexoxymethyl)oxolane
CID 57195550
[(2S,4S)-4-(tetradecoxymethyl)oxolan-2-yl]methyl N-(pyridin-2-ylmethyl)carbamate
CID 67904056
[(2S,4S)-4-(dodecoxymethyl)oxolan-2-yl]methanol
CID 18644179
[(2R,4R)-4-(octadecoxymethyl)oxolan-2-yl]methanol
CID 67903515
[4-(octadecoxymethyl)oxolan-2-yl]methanol
CID 14785833
(2-heptadecyl-1,3-dioxolan-4-yl)methyl 8-(1,3-thiazol-3-ium-3-yl)octanoate;4-methylbenzenesulfonate
CID 19983304

Frequently Asked Questions

What is the IUPAC name of [4-(hexadecoxymethyl)oxolan-2-yl]methyl 6-[2-(4-methylphenyl)sulfonyloxy-2H-1,3-thiazol-3-yl]hexanoate?
The IUPAC name of [4-(hexadecoxymethyl)oxolan-2-yl]methyl 6-[2-(4-methylphenyl)sulfonyloxy-2H-1,3-thiazol-3-yl]hexanoate (CID 88515816) is [4-(hexadecoxymethyl)oxolan-2-yl]methyl 6-[2-(4-methylphenyl)sulfonyloxy-2H-1,3-thiazol-3-yl]hexanoate.
What is the SMILES notation for [4-(hexadecoxymethyl)oxolan-2-yl]methyl 6-[2-(4-methylphenyl)sulfonyloxy-2H-1,3-thiazol-3-yl]hexanoate?
The canonical SMILES for [4-(hexadecoxymethyl)oxolan-2-yl]methyl 6-[2-(4-methylphenyl)sulfonyloxy-2H-1,3-thiazol-3-yl]hexanoate is CCCCCCCCCCCCCCCCOCC1COC(COC(=O)CCCCCN2C=CSC2OS(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of [4-(hexadecoxymethyl)oxolan-2-yl]methyl 6-[2-(4-methylphenyl)sulfonyloxy-2H-1,3-thiazol-3-yl]hexanoate?
The InChIKey is AZZZMEYEABNYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H63NO7S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-27-43-30-34-29-35(44-31-34)32-45-37(40)20-17-16-18-25-39-26-28-47-38(39)46-48(41,42)36-23-21-33(2)22-24-36/h21-24,26,28,34-35,38H,3-20,25,27,29-32H2,1-2H3.
What are the key properties of [4-(hexadecoxymethyl)oxolan-2-yl]methyl 6-[2-(4-methylphenyl)sulfonyloxy-2H-1,3-thiazol-3-yl]hexanoate?
[4-(hexadecoxymethyl)oxolan-2-yl]methyl 6-[2-(4-methylphenyl)sulfonyloxy-2H-1,3-thiazol-3-yl]hexanoate has a molecular weight of 710.06 g/mol, XLogP of 9.51, 28 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hexadecoxymethyl)oxolan-2-yl]methyl 6-[2-(4-methylphenyl)sulfonyloxy-2H-1,3-thiazol-3-yl]hexanoate is sourced from PubChem (CID 88515816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).