(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

C29H47NO3S — CID 142247857

IUPAC(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
SMILESC/C1=C/[C@H](C)CCC(=O)CC(O)C(C)(C)C(=O)C(C)CC(C)CCC1.C/C=C\c1csc(C)n1
InChIInChI=1S/C22H38O3.C7H9NS/c1-15-8-7-9-16(2)13-18(4)21(25)22(5,6)20(24)14-19(23)11-10-17(3)12-15;1-3-4-7-5-9-6(2)8-7/h12,16-18,20,24H,7-11,13-14H2,1-6H3;3-5H,1-2H3/b15-12-;4-3-/t16?,17-,18?,20?;/m1./s1
InChIKeyMSRGMJFCFSMEAP-ADYIZFTGSA-N
MW489.77 g/mol
LogP7.60
Rot. Bonds1

About (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

(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 (PubChem CID 142247857) has the molecular formula C29H47NO3S and a molecular weight of 489.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142247857
Molecular FormulaC29H47NO3S
Molecular Weight489.77 g/mol
Exact Mass489.33
IUPAC Name(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
SMILESC/C1=C/[C@H](C)CCC(=O)CC(O)C(C)(C)C(=O)C(C)CC(C)CCC1.C/C=C\c1csc(C)n1
InChIInChI=1S/C22H38O3.C7H9NS/c1-15-8-7-9-16(2)13-18(4)21(25)22(5,6)20(24)14-19(23)11-10-17(3)12-15;1-3-4-7-5-9-6(2)8-7/h12,16-18,20,24H,7-11,13-14H2,1-6H3;3-5H,1-2H3/b15-12-;4-3-/t16?,17-,18?,20?;/m1./s1
InChIKeyMSRGMJFCFSMEAP-ADYIZFTGSA-N
XLogP7.60
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.77
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-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
(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)-3-hydroxy-2,2,8,10,14,16-hexamethylcyclohexadecane-1,5-dione;2-methyl-5-[(Z)-prop-1-enyl]-3H-pyrrole;propane
CID 142247810
(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13,15-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 58594601
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
4,8-dihydroxy-15-[1-hydroxy-2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enyl]-5,5,7,9,13-pentamethyl-1-azacyclopentadec-13-ene-2,6-dione
CID 74956294
(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
(13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazole
CID 142247845
(13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 59077231
(4S,7R,8S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 59104617
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C1=C/[C@H](C)CCC(=O)CC(O)C(C)(C)C(=O)C(C)CC(C)CCC1.C/C=C\c1csc(C)n1.
What is the InChIKey of (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?
The InChIKey is MSRGMJFCFSMEAP-ADYIZFTGSA-N. The full InChI is InChI=1S/C22H38O3.C7H9NS/c1-15-8-7-9-16(2)13-18(4)21(25)22(5,6)20(24)14-19(23)11-10-17(3)12-15;1-3-4-7-5-9-6(2)8-7/h12,16-18,20,24H,7-11,13-14H2,1-6H3;3-5H,1-2H3/b15-12-;4-3-/t16?,17-,18?,20?;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 489.77 g/mol, XLogP of 7.60, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142247857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).