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

C19H31NO2S — CID 71188974

IUPAC(1E,3S,5Z,10S,11R)-2,10-dimethyl-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@H](O)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C19H31NO2S/c1-5-18(21)14(2)10-8-6-7-9-11-19(22)15(3)12-17-13-23-16(4)20-17/h7,9,12-14,18-19,21-22H,5-6,8,10-11H2,1-4H3/b9-7-,15-12+/t14-,18+,19-/m0/s1
InChIKeyYOYVHKGMPQHDRT-FDSBDQJMSA-N
MW337.53 g/mol
LogP4.74
Rot. Bonds10

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

(1E,3S,5Z,10S,11R)-2,10-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-diene-3,11-diol (PubChem CID 71188974) has the molecular formula C19H31NO2S and a molecular weight of 337.53 g/mol. Its IUPAC name is (1E,3S,5Z,10S,11R)-2,10-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-diene-3,11-diol.

Molecular Properties

Compound Name(1E,3S,5Z,10S,11R)-2,10-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-diene-3,11-diol
PubChem CID71188974
Molecular FormulaC19H31NO2S
Molecular Weight337.53 g/mol
Exact Mass337.21
IUPAC Name(1E,3S,5Z,10S,11R)-2,10-dimethyl-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@H](O)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C19H31NO2S/c1-5-18(21)14(2)10-8-6-7-9-11-19(22)15(3)12-17-13-23-16(4)20-17/h7,9,12-14,18-19,21-22H,5-6,8,10-11H2,1-4H3/b9-7-,15-12+/t14-,18+,19-/m0/s1
InChIKeyYOYVHKGMPQHDRT-FDSBDQJMSA-N
XLogP4.74
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.53
LogP ≤ 54.74
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (1E,3S,5Z,10S,11R)-2,10-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-diene-3,11-diol?
The IUPAC name of (1E,3S,5Z,10S,11R)-2,10-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-diene-3,11-diol (CID 71188974) is (1E,3S,5Z,10S,11R)-2,10-dimethyl-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)-2,10-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-diene-3,11-diol?
The canonical SMILES for (1E,3S,5Z,10S,11R)-2,10-dimethyl-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@H](O)/C(C)=C/c1csc(C)n1.
What is the InChIKey of (1E,3S,5Z,10S,11R)-2,10-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-diene-3,11-diol?
The InChIKey is YOYVHKGMPQHDRT-FDSBDQJMSA-N. The full InChI is InChI=1S/C19H31NO2S/c1-5-18(21)14(2)10-8-6-7-9-11-19(22)15(3)12-17-13-23-16(4)20-17/h7,9,12-14,18-19,21-22H,5-6,8,10-11H2,1-4H3/b9-7-,15-12+/t14-,18+,19-/m0/s1.
What are the key properties of (1E,3S,5Z,10S,11R)-2,10-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-diene-3,11-diol?
(1E,3S,5Z,10S,11R)-2,10-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-diene-3,11-diol has a molecular weight of 337.53 g/mol, XLogP of 4.74, 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)-2,10-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-diene-3,11-diol is sourced from PubChem (CID 71188974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).