(13Z)-13-ethyl-4-hydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole

C28H45NO4S — CID 142099491

IUPAC(13Z)-13-ethyl-4-hydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole
SMILESC/C=C\c1csc(C)n1.CC/C1=C/CCOC(=O)CC(O)C(C)(C)C(=O)C(C)CC(C)CCC1
InChIInChI=1S/C21H36O4.C7H9NS/c1-6-17-10-7-9-15(2)13-16(3)20(24)21(4,5)18(22)14-19(23)25-12-8-11-17;1-3-4-7-5-9-6(2)8-7/h11,15-16,18,22H,6-10,12-14H2,1-5H3;3-5H,1-2H3/b17-11-;4-3-
InChIKeyNJPWWXGSFBZHNM-QCTRZABKSA-N
MW491.74 g/mol
LogP6.93
Rot. Bonds2

About (13Z)-13-ethyl-4-hydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole

(13Z)-13-ethyl-4-hydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole (PubChem CID 142099491) has the molecular formula C28H45NO4S and a molecular weight of 491.74 g/mol. Its IUPAC name is (13Z)-13-ethyl-4-hydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole.

Molecular Properties

Compound Name(13Z)-13-ethyl-4-hydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole
PubChem CID142099491
Molecular FormulaC28H45NO4S
Molecular Weight491.74 g/mol
Exact Mass491.31
IUPAC Name(13Z)-13-ethyl-4-hydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole
SMILESC/C=C\c1csc(C)n1.CC/C1=C/CCOC(=O)CC(O)C(C)(C)C(=O)C(C)CC(C)CCC1
InChIInChI=1S/C21H36O4.C7H9NS/c1-6-17-10-7-9-15(2)13-16(3)20(24)21(4,5)18(22)14-19(23)25-12-8-11-17;1-3-4-7-5-9-6(2)8-7/h11,15-16,18,22H,6-10,12-14H2,1-5H3;3-5H,1-2H3/b17-11-;4-3-
InChIKeyNJPWWXGSFBZHNM-QCTRZABKSA-N
XLogP6.93
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.74
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-8,8,10,12,18-pentamethyl-4-oxa-19-thia-17-azabicyclo[14.3.0]nonadeca-1(16),17-diene-5,9-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole
CID 142191260
(13Z)-4-hydroxy-5,7,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole
CID 142884022
(8R,9Z)-3-hydroxy-2,2,8,10,14,16-hexamethylcyclohexadec-9-ene-1,5-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole
CID 142247857
(4S,7R,9S,13S)-4-hydroxy-5,5,7,9-tetramethyl-13-propyl-oxacyclohexadecane-2,6-dione;(Z)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-amine
CID 143590719
2-(tert-butylamino)acetaldehyde;4-hydroxy-5,7,9,13-tetramethyl-oxacyclohexadecane-2,6-dione;methanol;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole
CID 145399013
(8R)-3-hydroxy-2,2,8,10,14,16-hexamethylcyclohexadecane-1,5-dione;2-methyl-5-[(Z)-prop-1-enyl]-3H-pyrrole;propane
CID 142247810
ethane;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole;propanoic acid;(5,7,9,13-tetramethyl-2,6-dioxo-oxacyclohexadec-4-yl) butanoate
CID 145398999
(4S,7R,8R,9S,13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 15970134
(4R,7R,8S,9S,13Z,16S)-16-[(Z)-1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-4,8-dihydroxy-5,5,9,13-tetramethyl-7-propyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 22871147
4,8-dihydroxy-5,5,7,9,13,16-hexamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 73207838
(4S,7R,8S,9S,16S,17Z)-4,8,16-trihydroxy-5,5,7,9-tetramethyl-17-[(2-methyl-1,3-thiazol-4-yl)methylidene]-oxacyclooctadecane-2,6-dione
CID 46866031
(4R,7S,8R,9S,16R)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 169410170

Frequently Asked Questions

What is the IUPAC name of (13Z)-13-ethyl-4-hydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole?
The IUPAC name of (13Z)-13-ethyl-4-hydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole (CID 142099491) is (13Z)-13-ethyl-4-hydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole.
What is the SMILES notation for (13Z)-13-ethyl-4-hydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole?
The canonical SMILES for (13Z)-13-ethyl-4-hydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole is C/C=C\c1csc(C)n1.CC/C1=C/CCOC(=O)CC(O)C(C)(C)C(=O)C(C)CC(C)CCC1.
What is the InChIKey of (13Z)-13-ethyl-4-hydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole?
The InChIKey is NJPWWXGSFBZHNM-QCTRZABKSA-N. The full InChI is InChI=1S/C21H36O4.C7H9NS/c1-6-17-10-7-9-15(2)13-16(3)20(24)21(4,5)18(22)14-19(23)25-12-8-11-17;1-3-4-7-5-9-6(2)8-7/h11,15-16,18,22H,6-10,12-14H2,1-5H3;3-5H,1-2H3/b17-11-;4-3-.
What are the key properties of (13Z)-13-ethyl-4-hydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole?
(13Z)-13-ethyl-4-hydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole has a molecular weight of 491.74 g/mol, XLogP of 6.93, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13Z)-13-ethyl-4-hydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole is sourced from PubChem (CID 142099491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).