(4R,8Z,11S,12E)-11-hydroxy-4,12-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one

C19H29NO2S — CID 101129993

IUPAC(4R,8Z,11S,12E)-11-hydroxy-4,12-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one
SMILESCCC(=O)[C@H](C)CCC/C=C\C[C@H](O)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C19H29NO2S/c1-5-18(21)14(2)10-8-6-7-9-11-19(22)15(3)12-17-13-23-16(4)20-17/h7,9,12-14,19,22H,5-6,8,10-11H2,1-4H3/b9-7-,15-12+/t14-,19+/m1/s1
InChIKeyJSKPINUBZQXMGD-DMUFHSQTSA-N
MW335.51 g/mol
LogP4.95
Rot. Bonds10

About (4R,8Z,11S,12E)-11-hydroxy-4,12-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one

(4R,8Z,11S,12E)-11-hydroxy-4,12-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one (PubChem CID 101129993) has the molecular formula C19H29NO2S and a molecular weight of 335.51 g/mol. Its IUPAC name is (4R,8Z,11S,12E)-11-hydroxy-4,12-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one.

Molecular Properties

Compound Name(4R,8Z,11S,12E)-11-hydroxy-4,12-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one
PubChem CID101129993
Molecular FormulaC19H29NO2S
Molecular Weight335.51 g/mol
Exact Mass335.19
IUPAC Name(4R,8Z,11S,12E)-11-hydroxy-4,12-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one
SMILESCCC(=O)[C@H](C)CCC/C=C\C[C@H](O)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C19H29NO2S/c1-5-18(21)14(2)10-8-6-7-9-11-19(22)15(3)12-17-13-23-16(4)20-17/h7,9,12-14,19,22H,5-6,8,10-11H2,1-4H3/b9-7-,15-12+/t14-,19+/m1/s1
InChIKeyJSKPINUBZQXMGD-DMUFHSQTSA-N
XLogP4.95
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.51
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
(1E,3R,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-ol
CID 59922940
(E,6R)-6-hydroxy-7-methyl-8-(2-methyl-1,3-thiazol-4-yl)oct-7-en-4-one
CID 101057774
tert-butyl-[(2S,6Z,9S,10E)-9-[tert-butyl(dimethyl)silyl]oxy-2,10-dimethyl-11-(2-methyl-1,3-thiazol-4-yl)undeca-6,10-dienoxy]-dimethylsilane
CID 11006034
4-[(1E,3S)-2,3-dimethylhexa-1,5-dienyl]-2-methyl-1,3-thiazole;molecular hydrogen
CID 158873565
tert-butyl-[(1E,3S,5Z,10S)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)undeca-1,5-dien-3-yl]oxy-dimethylsilane
CID 11225652
2-methyl-4-(2-methylbut-1-enyl)-1,3-thiazole
CID 74067620
(1E,5Z)-11-[tert-butyl(dimethyl)silyl]oxy-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)undeca-1,5-dien-3-ol
CID 22559383
4-[(3S)-6-iodo-3-methoxy-2-methylhexa-1,5-dienyl]-2-methyl-1,3-thiazole
CID 91359235
3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-one
CID 71356711
(E)-2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid
CID 91864729

Frequently Asked Questions

What is the IUPAC name of (4R,8Z,11S,12E)-11-hydroxy-4,12-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one?
The IUPAC name of (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) is (4R,8Z,11S,12E)-11-hydroxy-4,12-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one.
What is the SMILES notation for (4R,8Z,11S,12E)-11-hydroxy-4,12-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one?
The canonical SMILES for (4R,8Z,11S,12E)-11-hydroxy-4,12-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one is CCC(=O)[C@H](C)CCC/C=C\C[C@H](O)/C(C)=C/c1csc(C)n1.
What is the InChIKey of (4R,8Z,11S,12E)-11-hydroxy-4,12-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one?
The InChIKey is JSKPINUBZQXMGD-DMUFHSQTSA-N. The full InChI is InChI=1S/C19H29NO2S/c1-5-18(21)14(2)10-8-6-7-9-11-19(22)15(3)12-17-13-23-16(4)20-17/h7,9,12-14,19,22H,5-6,8,10-11H2,1-4H3/b9-7-,15-12+/t14-,19+/m1/s1.
What are the key properties of (4R,8Z,11S,12E)-11-hydroxy-4,12-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one?
(4R,8Z,11S,12E)-11-hydroxy-4,12-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one has a molecular weight of 335.51 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8Z,11S,12E)-11-hydroxy-4,12-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one is sourced from PubChem (CID 101129993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).