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

C20H31NO2S — CID 11100179

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

(4S,8Z,11S,12E)-11-hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one (PubChem CID 11100179) has the molecular formula C20H31NO2S and a molecular weight of 349.54 g/mol. Its IUPAC name is (4S,8Z,11S,12E)-11-hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one.

Molecular Properties

• Compound Name: (4S,8Z,11S,12E)-11-hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one
• PubChem CID: 11100179
• Molecular Formula: C20H31NO2S
• Molecular Weight: 349.54 g/mol
• Exact Mass: 349.21
• IUPAC Name: (4S,8Z,11S,12E)-11-hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one
• SMILES: CCC(=O)[C@@H](C)CCC/C(C)=C\C[C@H](O)/C(C)=C/c1csc(C)n1
• InChI: InChI=1S/C20H31NO2S/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/h10,12-13,15,20,23H,6-9,11H2,1-5H3/b14-10-,16-12+/t15-,20-/m0/s1
• InChIKey: KJCICXVOGJMFPE-SCKJGMHESA-N
• XLogP: 5.34
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	349.54
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,8Z,11S,12E)-11-hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one?

The IUPAC name of (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) is (4S,8Z,11S,12E)-11-hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one.

What is the SMILES notation for (4S,8Z,11S,12E)-11-hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one?

The canonical SMILES for (4S,8Z,11S,12E)-11-hydroxy-4,8,12-trimethyl-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[C@H](O)/C(C)=C/c1csc(C)n1.

What is the InChIKey of (4S,8Z,11S,12E)-11-hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one?

The InChIKey is KJCICXVOGJMFPE-SCKJGMHESA-N. The full InChI is InChI=1S/C20H31NO2S/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/h10,12-13,15,20,23H,6-9,11H2,1-5H3/b14-10-,16-12+/t15-,20-/m0/s1.

What are the key properties of (4S,8Z,11S,12E)-11-hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one?

(4S,8Z,11S,12E)-11-hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one has a molecular weight of 349.54 g/mol, XLogP of 5.34, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,8Z,11S,12E)-11-hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one is sourced from PubChem (CID 11100179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).