(1E,3S,5Z,10S,11R)-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-diene-3,11-diol

C20H33NO2S — CID 139585386

IUPAC(1E,3S,5Z,10S,11R)-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-diene-3,11-diol
SMILESCC[C@@H](O)[C@@H](C)CCC/C(C)=C\C[C@H](O)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C20H33NO2S/c1-6-19(22)15(3)9-7-8-14(2)10-11-20(23)16(4)12-18-13-24-17(5)21-18/h10,12-13,15,19-20,22-23H,6-9,11H2,1-5H3/b14-10-,16-12+/t15-,19+,20-/m0/s1
InChIKeyQLPPQPNJLHXPOV-KTZDFZCUSA-N
MW351.56 g/mol
LogP5.13
Rot. Bonds10

About (1E,3S,5Z,10S,11R)-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-diene-3,11-diol

(1E,3S,5Z,10S,11R)-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-diene-3,11-diol (PubChem CID 139585386) has the molecular formula C20H33NO2S and a molecular weight of 351.56 g/mol. Its IUPAC name is (1E,3S,5Z,10S,11R)-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-diene-3,11-diol.

Molecular Properties

Compound Name(1E,3S,5Z,10S,11R)-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-diene-3,11-diol
PubChem CID139585386
Molecular FormulaC20H33NO2S
Molecular Weight351.56 g/mol
Exact Mass351.22
IUPAC Name(1E,3S,5Z,10S,11R)-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-diene-3,11-diol
SMILESCC[C@@H](O)[C@@H](C)CCC/C(C)=C\C[C@H](O)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C20H33NO2S/c1-6-19(22)15(3)9-7-8-14(2)10-11-20(23)16(4)12-18-13-24-17(5)21-18/h10,12-13,15,19-20,22-23H,6-9,11H2,1-5H3/b14-10-,16-12+/t15-,19+,20-/m0/s1
InChIKeyQLPPQPNJLHXPOV-KTZDFZCUSA-N
XLogP5.13
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.56
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S,6S,10Z,13S,14E)-5,13-dihydroxy-2,4,6,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-dien-3-one
CID 11761347
(4S,8Z,11S,12E)-11-Hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one
CID 11100179
(4S,8Z,11S,12E)-11-hydroxy-4,12-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one
CID 11121220
Hydroxyketone 12
CID 21589491
(1E,3S,5Z,10S,11R)-2,10-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-diene-3,11-diol
CID 71188974
(4R,5S,6S,10Z,13S,14E)-5,13-dihydroxy-2,2,4,6-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-dien-3-one
CID 44559968
(4S,8Z,11S,12E)-11-hydroxy-4-methyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one
CID 44559969
(4S,8Z,11S,12E)-11-hydroxy-4,8-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one
CID 44559970
(6Z,10E)-9-hydroxy-6,10-dimethyl-11-(2-methyl-1,3-thiazol-4-yl)undeca-6,10-dien-3-one
CID 11312847
(4R,5R,6R,10Z,13S,14E)-5,13-dihydroxy-4,6,10,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-diene-3,7-dione
CID 11475695
5,13-Dihydroxy-2,2,4,6-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-dien-3-one
CID 75069676
11-Hydroxy-4-methyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one
CID 75069677

Frequently Asked Questions

What is the IUPAC name of (1E,3S,5Z,10S,11R)-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-diene-3,11-diol?
The IUPAC name of (1E,3S,5Z,10S,11R)-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-diene-3,11-diol (CID 139585386) is (1E,3S,5Z,10S,11R)-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-diene-3,11-diol.
What is the SMILES notation for (1E,3S,5Z,10S,11R)-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-diene-3,11-diol?
The canonical SMILES for (1E,3S,5Z,10S,11R)-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-diene-3,11-diol is CC[C@@H](O)[C@@H](C)CCC/C(C)=C\C[C@H](O)/C(C)=C/c1csc(C)n1.
What is the InChIKey of (1E,3S,5Z,10S,11R)-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-diene-3,11-diol?
The InChIKey is QLPPQPNJLHXPOV-KTZDFZCUSA-N. The full InChI is InChI=1S/C20H33NO2S/c1-6-19(22)15(3)9-7-8-14(2)10-11-20(23)16(4)12-18-13-24-17(5)21-18/h10,12-13,15,19-20,22-23H,6-9,11H2,1-5H3/b14-10-,16-12+/t15-,19+,20-/m0/s1.
What are the key properties of (1E,3S,5Z,10S,11R)-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-diene-3,11-diol?
(1E,3S,5Z,10S,11R)-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-diene-3,11-diol has a molecular weight of 351.56 g/mol, XLogP of 5.13, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3S,5Z,10S,11R)-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-diene-3,11-diol is sourced from PubChem (CID 139585386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).