(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

C26H41NO4S — CID 142884022

IUPAC(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
SMILESC/C1=C/CCOC(=O)CC(O)C(C)C(=O)C(C)CC(C)CCC1.C/C=C\c1csc(C)n1
InChIInChI=1S/C19H32O4.C7H9NS/c1-13-7-5-8-14(2)11-15(3)19(22)16(4)17(20)12-18(21)23-10-6-9-13;1-3-4-7-5-9-6(2)8-7/h9,14-17,20H,5-8,10-12H2,1-4H3;3-5H,1-2H3/b13-9-;4-3-
InChIKeyQLZLEPUWVYQJCW-GQXCSMAMSA-N
MW463.68 g/mol
LogP6.15
Rot. Bonds1

About (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

(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 (PubChem CID 142884022) has the molecular formula C26H41NO4S and a molecular weight of 463.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142884022
Molecular FormulaC26H41NO4S
Molecular Weight463.68 g/mol
Exact Mass463.28
IUPAC Name(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
SMILESC/C1=C/CCOC(=O)CC(O)C(C)C(=O)C(C)CC(C)CCC1.C/C=C\c1csc(C)n1
InChIInChI=1S/C19H32O4.C7H9NS/c1-13-7-5-8-14(2)11-15(3)19(22)16(4)17(20)12-18(21)23-10-6-9-13;1-3-4-7-5-9-6(2)8-7/h9,14-17,20H,5-8,10-12H2,1-4H3;3-5H,1-2H3/b13-9-;4-3-
InChIKeyQLZLEPUWVYQJCW-GQXCSMAMSA-N
XLogP6.15
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.68
LogP ≤ 56.15
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

(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
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
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
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,5R,7R,8S,9S,15Z,18S)-4,8-dihydroxy-5,7,9,11,15-pentamethyl-18-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione
CID 10907436
(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
(7R,8S,13Z,16S)-8-hydroxy-5,7,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 163432154
4,8-dihydroxy-5,7,9,11-tetramethyl-18-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione
CID 74026072
(4S,7R,8R,9S,13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 15970134
(9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadec-13-en-2-one
CID 68875783
(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
(4S,5S,7R,8S,9R,13Z,16S)-4,8-dihydroxy-5,7,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6,10-trione
CID 11237204

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C1=C/CCOC(=O)CC(O)C(C)C(=O)C(C)CC(C)CCC1.C/C=C\c1csc(C)n1.
What is the InChIKey of (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?
The InChIKey is QLZLEPUWVYQJCW-GQXCSMAMSA-N. The full InChI is InChI=1S/C19H32O4.C7H9NS/c1-13-7-5-8-14(2)11-15(3)19(22)16(4)17(20)12-18(21)23-10-6-9-13;1-3-4-7-5-9-6(2)8-7/h9,14-17,20H,5-8,10-12H2,1-4H3;3-5H,1-2H3/b13-9-;4-3-.
What are the key properties of (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?
(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 has a molecular weight of 463.68 g/mol, XLogP of 6.15, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142884022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).