(6Z,9S,10E)-9-hydroxy-6,10-dimethyl-11-(2-methyl-1,3-thiazol-4-yl)undeca-6,10-dien-3-one

C17H25NO2S — CID 11312847

IUPAC(6Z,9S,10E)-9-hydroxy-6,10-dimethyl-11-(2-methyl-1,3-thiazol-4-yl)undeca-6,10-dien-3-one
SMILESCCC(=O)CC/C(C)=C\C[C@H](O)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C17H25NO2S/c1-5-16(19)8-6-12(2)7-9-17(20)13(3)10-15-11-21-14(4)18-15/h7,10-11,17,20H,5-6,8-9H2,1-4H3/b12-7-,13-10+/t17-/m0/s1
InChIKeyPDWXCPOZTNNZCY-PQRNELANSA-N
MW307.46 g/mol
LogP4.31
Rot. Bonds8

About (6Z,9S,10E)-9-hydroxy-6,10-dimethyl-11-(2-methyl-1,3-thiazol-4-yl)undeca-6,10-dien-3-one

(6Z,9S,10E)-9-hydroxy-6,10-dimethyl-11-(2-methyl-1,3-thiazol-4-yl)undeca-6,10-dien-3-one (PubChem CID 11312847) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is (6Z,9S,10E)-9-hydroxy-6,10-dimethyl-11-(2-methyl-1,3-thiazol-4-yl)undeca-6,10-dien-3-one.

Molecular Properties

Compound Name(6Z,9S,10E)-9-hydroxy-6,10-dimethyl-11-(2-methyl-1,3-thiazol-4-yl)undeca-6,10-dien-3-one
PubChem CID11312847
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name(6Z,9S,10E)-9-hydroxy-6,10-dimethyl-11-(2-methyl-1,3-thiazol-4-yl)undeca-6,10-dien-3-one
SMILESCCC(=O)CC/C(C)=C\C[C@H](O)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C17H25NO2S/c1-5-16(19)8-6-12(2)7-9-17(20)13(3)10-15-11-21-14(4)18-15/h7,10-11,17,20H,5-6,8-9H2,1-4H3/b12-7-,13-10+/t17-/m0/s1
InChIKeyPDWXCPOZTNNZCY-PQRNELANSA-N
XLogP4.31
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6Z,9S,10E)-9-hydroxy-6,10-dimethyl-11-(2-methyl-1,3-thiazol-4-yl)undeca-6,10-dien-3-one?
The IUPAC name of (6Z,9S,10E)-9-hydroxy-6,10-dimethyl-11-(2-methyl-1,3-thiazol-4-yl)undeca-6,10-dien-3-one (CID 11312847) is (6Z,9S,10E)-9-hydroxy-6,10-dimethyl-11-(2-methyl-1,3-thiazol-4-yl)undeca-6,10-dien-3-one.
What is the SMILES notation for (6Z,9S,10E)-9-hydroxy-6,10-dimethyl-11-(2-methyl-1,3-thiazol-4-yl)undeca-6,10-dien-3-one?
The canonical SMILES for (6Z,9S,10E)-9-hydroxy-6,10-dimethyl-11-(2-methyl-1,3-thiazol-4-yl)undeca-6,10-dien-3-one is CCC(=O)CC/C(C)=C\C[C@H](O)/C(C)=C/c1csc(C)n1.
What is the InChIKey of (6Z,9S,10E)-9-hydroxy-6,10-dimethyl-11-(2-methyl-1,3-thiazol-4-yl)undeca-6,10-dien-3-one?
The InChIKey is PDWXCPOZTNNZCY-PQRNELANSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-5-16(19)8-6-12(2)7-9-17(20)13(3)10-15-11-21-14(4)18-15/h7,10-11,17,20H,5-6,8-9H2,1-4H3/b12-7-,13-10+/t17-/m0/s1.
What are the key properties of (6Z,9S,10E)-9-hydroxy-6,10-dimethyl-11-(2-methyl-1,3-thiazol-4-yl)undeca-6,10-dien-3-one?
(6Z,9S,10E)-9-hydroxy-6,10-dimethyl-11-(2-methyl-1,3-thiazol-4-yl)undeca-6,10-dien-3-one has a molecular weight of 307.46 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,9S,10E)-9-hydroxy-6,10-dimethyl-11-(2-methyl-1,3-thiazol-4-yl)undeca-6,10-dien-3-one is sourced from PubChem (CID 11312847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).