[(1E,3S,5Z,10S)-11-hydroxy-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)undeca-1,5-dien-3-yl] 2-(4-bromo-2-methyl-3-oxopentan-2-yl)sulfanylacetate

C26H40BrNO4S2 — CID 58875084

IUPAC[(1E,3S,5Z,10S)-11-hydroxy-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)undeca-1,5-dien-3-yl] 2-(4-bromo-2-methyl-3-oxopentan-2-yl)sulfanylacetate
SMILESC/C(=C/C[C@H](OC(=O)CSC(C)(C)C(=O)C(C)Br)/C(C)=C/c1csc(C)n1)CCC[C@H](C)CO
InChIInChI=1S/C26H40BrNO4S2/c1-17(9-8-10-18(2)14-29)11-12-23(19(3)13-22-15-33-21(5)28-22)32-24(30)16-34-26(6,7)25(31)20(4)27/h11,13,15,18,20,23,29H,8-10,12,14,16H2,1-7H3/b17-11-,19-13+/t18-,20?,23-/m0/s1
InChIKeyQXOPFRCVZNCHCK-RMEKRRQSSA-N
MW574.65 g/mol
LogP6.77
Rot. Bonds15

About [(1E,3S,5Z,10S)-11-hydroxy-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)undeca-1,5-dien-3-yl] 2-(4-bromo-2-methyl-3-oxopentan-2-yl)sulfanylacetate

[(1E,3S,5Z,10S)-11-hydroxy-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)undeca-1,5-dien-3-yl] 2-(4-bromo-2-methyl-3-oxopentan-2-yl)sulfanylacetate (PubChem CID 58875084) has the molecular formula C26H40BrNO4S2 and a molecular weight of 574.65 g/mol. Its IUPAC name is [(1E,3S,5Z,10S)-11-hydroxy-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)undeca-1,5-dien-3-yl] 2-(4-bromo-2-methyl-3-oxopentan-2-yl)sulfanylacetate.

Molecular Properties

Compound Name[(1E,3S,5Z,10S)-11-hydroxy-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)undeca-1,5-dien-3-yl] 2-(4-bromo-2-methyl-3-oxopentan-2-yl)sulfanylacetate
PubChem CID58875084
Molecular FormulaC26H40BrNO4S2
Molecular Weight574.65 g/mol
Exact Mass573.16
IUPAC Name[(1E,3S,5Z,10S)-11-hydroxy-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)undeca-1,5-dien-3-yl] 2-(4-bromo-2-methyl-3-oxopentan-2-yl)sulfanylacetate
SMILESC/C(=C/C[C@H](OC(=O)CSC(C)(C)C(=O)C(C)Br)/C(C)=C/c1csc(C)n1)CCC[C@H](C)CO
InChIInChI=1S/C26H40BrNO4S2/c1-17(9-8-10-18(2)14-29)11-12-23(19(3)13-22-15-33-21(5)28-22)32-24(30)16-34-26(6,7)25(31)20(4)27/h11,13,15,18,20,23,29H,8-10,12,14,16H2,1-7H3/b17-11-,19-13+/t18-,20?,23-/m0/s1
InChIKeyQXOPFRCVZNCHCK-RMEKRRQSSA-N
XLogP6.77
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.65
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1E,3S,5Z,10S)-11-hydroxy-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)undeca-1,5-dien-3-yl] 2-(4-bromo-2-methyl-3-oxopentan-2-yl)sulfanylacetate?
The IUPAC name of [(1E,3S,5Z,10S)-11-hydroxy-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)undeca-1,5-dien-3-yl] 2-(4-bromo-2-methyl-3-oxopentan-2-yl)sulfanylacetate (CID 58875084) is [(1E,3S,5Z,10S)-11-hydroxy-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)undeca-1,5-dien-3-yl] 2-(4-bromo-2-methyl-3-oxopentan-2-yl)sulfanylacetate.
What is the SMILES notation for [(1E,3S,5Z,10S)-11-hydroxy-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)undeca-1,5-dien-3-yl] 2-(4-bromo-2-methyl-3-oxopentan-2-yl)sulfanylacetate?
The canonical SMILES for [(1E,3S,5Z,10S)-11-hydroxy-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)undeca-1,5-dien-3-yl] 2-(4-bromo-2-methyl-3-oxopentan-2-yl)sulfanylacetate is C/C(=C/C[C@H](OC(=O)CSC(C)(C)C(=O)C(C)Br)/C(C)=C/c1csc(C)n1)CCC[C@H](C)CO.
What is the InChIKey of [(1E,3S,5Z,10S)-11-hydroxy-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)undeca-1,5-dien-3-yl] 2-(4-bromo-2-methyl-3-oxopentan-2-yl)sulfanylacetate?
The InChIKey is QXOPFRCVZNCHCK-RMEKRRQSSA-N. The full InChI is InChI=1S/C26H40BrNO4S2/c1-17(9-8-10-18(2)14-29)11-12-23(19(3)13-22-15-33-21(5)28-22)32-24(30)16-34-26(6,7)25(31)20(4)27/h11,13,15,18,20,23,29H,8-10,12,14,16H2,1-7H3/b17-11-,19-13+/t18-,20?,23-/m0/s1.
What are the key properties of [(1E,3S,5Z,10S)-11-hydroxy-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)undeca-1,5-dien-3-yl] 2-(4-bromo-2-methyl-3-oxopentan-2-yl)sulfanylacetate?
[(1E,3S,5Z,10S)-11-hydroxy-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)undeca-1,5-dien-3-yl] 2-(4-bromo-2-methyl-3-oxopentan-2-yl)sulfanylacetate has a molecular weight of 574.65 g/mol, XLogP of 6.77, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3S,5Z,10S)-11-hydroxy-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)undeca-1,5-dien-3-yl] 2-(4-bromo-2-methyl-3-oxopentan-2-yl)sulfanylacetate is sourced from PubChem (CID 58875084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).