(3R,4R)-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-non-8-enyloxetan-2-one

C18H27NO2S — CID 91826567

IUPAC(3R,4R)-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-non-8-enyloxetan-2-one
SMILESC=CCCCCCCC[C@H]1C(=O)O[C@@H]1CCc1csc(C)n1
InChIInChI=1S/C18H27NO2S/c1-3-4-5-6-7-8-9-10-16-17(21-18(16)20)12-11-15-13-22-14(2)19-15/h3,13,16-17H,1,4-12H2,2H3/t16-,17-/m1/s1
InChIKeyQPEJTGSPTXRHOD-IAGOWNOFSA-N
MW321.49 g/mol
LogP4.84
Rot. Bonds11

About (3R,4R)-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-non-8-enyloxetan-2-one

(3R,4R)-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-non-8-enyloxetan-2-one (PubChem CID 91826567) has the molecular formula C18H27NO2S and a molecular weight of 321.49 g/mol. Its IUPAC name is (3R,4R)-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-non-8-enyloxetan-2-one.

Molecular Properties

Compound Name(3R,4R)-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-non-8-enyloxetan-2-one
PubChem CID91826567
Molecular FormulaC18H27NO2S
Molecular Weight321.49 g/mol
Exact Mass321.18
IUPAC Name(3R,4R)-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-non-8-enyloxetan-2-one
SMILESC=CCCCCCCC[C@H]1C(=O)O[C@@H]1CCc1csc(C)n1
InChIInChI=1S/C18H27NO2S/c1-3-4-5-6-7-8-9-10-16-17(21-18(16)20)12-11-15-13-22-14(2)19-15/h3,13,16-17H,1,4-12H2,2H3/t16-,17-/m1/s1
InChIKeyQPEJTGSPTXRHOD-IAGOWNOFSA-N
XLogP4.84
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-Methyl-1,3-thiazol-4-yl)ethyl]-3-(non-8-en-1-yl)oxetan-2-one
CID 91826566
(3S,4S)-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(non-8-en-1-yl)oxetan-2-one
CID 91826568
7-Ethyl-5,11,13-trihydroxy-4,6,10,12,14-pentamethyl-8-oxa-18-thia-19-azabicyclo[14.2.1]nonadeca-1(19),16-diene-3,9-dione
CID 20694021
[(Z)-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)-11-oxoundec-5-en-3-yl] acetate
CID 20767201
6-[2-(2-Methyl-1,3-thiazol-4-yl)ethyl]-6-propan-2-yloxane-2,4-dione
CID 53899248
6-Propan-2-yl-6-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethyl]oxane-2,4-dione
CID 53923550
6-Propan-2-yl-6-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]oxane-2,4-dione
CID 54482076
7-(2-Methyl-1,3-thiazol-4-yl)-5-oxoheptadec-16-enoic acid
CID 54540868
Ethyl 4-(2-methyl-1,3-thiazol-4-yl)cyclohexane-1-carboxylate
CID 57516987
(3S,4R)-4-hydroxy-3-methyl-6-(2-methyl-1,3-thiazol-4-yl)hexan-2-one
CID 59923950
Methyl 7-[2-(3-hydroxyoct-5-enyl)-1,3-thiazol-4-yl]heptanoate
CID 68121905
Ethyl 3-(4-cyclohexa-2,4-dien-1-ylcyclohexyl)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxopropanoate
CID 68405269

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-non-8-enyloxetan-2-one?
The IUPAC name of (3R,4R)-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-non-8-enyloxetan-2-one (CID 91826567) is (3R,4R)-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-non-8-enyloxetan-2-one.
What is the SMILES notation for (3R,4R)-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-non-8-enyloxetan-2-one?
The canonical SMILES for (3R,4R)-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-non-8-enyloxetan-2-one is C=CCCCCCCC[C@H]1C(=O)O[C@@H]1CCc1csc(C)n1.
What is the InChIKey of (3R,4R)-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-non-8-enyloxetan-2-one?
The InChIKey is QPEJTGSPTXRHOD-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H27NO2S/c1-3-4-5-6-7-8-9-10-16-17(21-18(16)20)12-11-15-13-22-14(2)19-15/h3,13,16-17H,1,4-12H2,2H3/t16-,17-/m1/s1.
What are the key properties of (3R,4R)-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-non-8-enyloxetan-2-one?
(3R,4R)-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-non-8-enyloxetan-2-one has a molecular weight of 321.49 g/mol, XLogP of 4.84, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-non-8-enyloxetan-2-one is sourced from PubChem (CID 91826567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).