(E,6R)-6-hydroxy-7-methyl-8-(2-methyl-1,3-thiazol-4-yl)oct-7-en-4-one

C13H19NO2S — CID 101057774

IUPAC(E,6R)-6-hydroxy-7-methyl-8-(2-methyl-1,3-thiazol-4-yl)oct-7-en-4-one
SMILESCCCC(=O)C[C@@H](O)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C13H19NO2S/c1-4-5-12(15)7-13(16)9(2)6-11-8-17-10(3)14-11/h6,8,13,16H,4-5,7H2,1-3H3/b9-6+/t13-/m1/s1
InChIKeyNMSJKEPGQKDDKR-YSKGHYERSA-N
MW253.37 g/mol
LogP2.98
Rot. Bonds6

About (E,6R)-6-hydroxy-7-methyl-8-(2-methyl-1,3-thiazol-4-yl)oct-7-en-4-one

(E,6R)-6-hydroxy-7-methyl-8-(2-methyl-1,3-thiazol-4-yl)oct-7-en-4-one (PubChem CID 101057774) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is (E,6R)-6-hydroxy-7-methyl-8-(2-methyl-1,3-thiazol-4-yl)oct-7-en-4-one.

Molecular Properties

Compound Name(E,6R)-6-hydroxy-7-methyl-8-(2-methyl-1,3-thiazol-4-yl)oct-7-en-4-one
PubChem CID101057774
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name(E,6R)-6-hydroxy-7-methyl-8-(2-methyl-1,3-thiazol-4-yl)oct-7-en-4-one
SMILESCCCC(=O)C[C@@H](O)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C13H19NO2S/c1-4-5-12(15)7-13(16)9(2)6-11-8-17-10(3)14-11/h6,8,13,16H,4-5,7H2,1-3H3/b9-6+/t13-/m1/s1
InChIKeyNMSJKEPGQKDDKR-YSKGHYERSA-N
XLogP2.98
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (E,6R)-6-hydroxy-7-methyl-8-(2-methyl-1,3-thiazol-4-yl)oct-7-en-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E,3S)-3-hydroxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enoic acid
CID 11831158
(1E,3R,6E)-3-hydroxy-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,6-dien-5-one
CID 101057780
3,5-dihydroxy-2,6-dimethyl-7-(2-methyl-1,3-thiazol-4-yl)hept-6-enoic acid
CID 85378240
(1E,3R,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-ol
CID 59922940
3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-one
CID 71356711
(4R,8Z,11S,12E)-11-hydroxy-4,12-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one
CID 101129993
2-methyl-4-(2-methylbut-1-enyl)-1,3-thiazole
CID 74067620
(E)-2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid
CID 91864729
4-[(Z)-2-fluorohex-1-enyl]-2-methyl-1,3-thiazole
CID 142012890
(3R)-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)-3-triethylsilyloxypent-4-en-1-one;osmium(1+)
CID 173271111
4-[(3S)-6-iodo-3-methoxy-2-methylhexa-1,5-dienyl]-2-methyl-1,3-thiazole
CID 91359235
4-[(1E,3S)-2,3-dimethylhexa-1,5-dienyl]-2-methyl-1,3-thiazole;molecular hydrogen
CID 158873565

Frequently Asked Questions

What is the IUPAC name of (E,6R)-6-hydroxy-7-methyl-8-(2-methyl-1,3-thiazol-4-yl)oct-7-en-4-one?
The IUPAC name of (E,6R)-6-hydroxy-7-methyl-8-(2-methyl-1,3-thiazol-4-yl)oct-7-en-4-one (CID 101057774) is (E,6R)-6-hydroxy-7-methyl-8-(2-methyl-1,3-thiazol-4-yl)oct-7-en-4-one.
What is the SMILES notation for (E,6R)-6-hydroxy-7-methyl-8-(2-methyl-1,3-thiazol-4-yl)oct-7-en-4-one?
The canonical SMILES for (E,6R)-6-hydroxy-7-methyl-8-(2-methyl-1,3-thiazol-4-yl)oct-7-en-4-one is CCCC(=O)C[C@@H](O)/C(C)=C/c1csc(C)n1.
What is the InChIKey of (E,6R)-6-hydroxy-7-methyl-8-(2-methyl-1,3-thiazol-4-yl)oct-7-en-4-one?
The InChIKey is NMSJKEPGQKDDKR-YSKGHYERSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-4-5-12(15)7-13(16)9(2)6-11-8-17-10(3)14-11/h6,8,13,16H,4-5,7H2,1-3H3/b9-6+/t13-/m1/s1.
What are the key properties of (E,6R)-6-hydroxy-7-methyl-8-(2-methyl-1,3-thiazol-4-yl)oct-7-en-4-one?
(E,6R)-6-hydroxy-7-methyl-8-(2-methyl-1,3-thiazol-4-yl)oct-7-en-4-one has a molecular weight of 253.37 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6R)-6-hydroxy-7-methyl-8-(2-methyl-1,3-thiazol-4-yl)oct-7-en-4-one is sourced from PubChem (CID 101057774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).