[(1R)-3-formyl-2,4,4-trimethylcyclohex-2-en-1-yl] (3Z)-4-phenylsulfanylhexa-3,5-dienoate

C22H26O3S — CID 5384914

IUPAC[(1R)-3-formyl-2,4,4-trimethylcyclohex-2-en-1-yl] (3Z)-4-phenylsulfanylhexa-3,5-dienoate
SMILESC=C/C(=C/CC(=O)O[C@@H]1CCC(C)(C)C(C=O)=C1C)Sc1ccccc1
InChIInChI=1S/C22H26O3S/c1-5-17(26-18-9-7-6-8-10-18)11-12-21(24)25-20-13-14-22(3,4)19(15-23)16(20)2/h5-11,15,20H,1,12-14H2,2-4H3/b17-11-/t20-/m1/s1
InChIKeyLYWRMANBBXPXAO-ZZODWALSSA-N
MW370.51 g/mol
LogP5.49
Rot. Bonds7

About [(1R)-3-formyl-2,4,4-trimethylcyclohex-2-en-1-yl] (3Z)-4-phenylsulfanylhexa-3,5-dienoate

[(1R)-3-formyl-2,4,4-trimethylcyclohex-2-en-1-yl] (3Z)-4-phenylsulfanylhexa-3,5-dienoate (PubChem CID 5384914) has the molecular formula C22H26O3S and a molecular weight of 370.51 g/mol. Its IUPAC name is [(1R)-3-formyl-2,4,4-trimethylcyclohex-2-en-1-yl] (3Z)-4-phenylsulfanylhexa-3,5-dienoate.

Molecular Properties

Compound Name[(1R)-3-formyl-2,4,4-trimethylcyclohex-2-en-1-yl] (3Z)-4-phenylsulfanylhexa-3,5-dienoate
PubChem CID5384914
Molecular FormulaC22H26O3S
Molecular Weight370.51 g/mol
Exact Mass370.16
IUPAC Name[(1R)-3-formyl-2,4,4-trimethylcyclohex-2-en-1-yl] (3Z)-4-phenylsulfanylhexa-3,5-dienoate
SMILESC=C/C(=C/CC(=O)O[C@@H]1CCC(C)(C)C(C=O)=C1C)Sc1ccccc1
InChIInChI=1S/C22H26O3S/c1-5-17(26-18-9-7-6-8-10-18)11-12-21(24)25-20-13-14-22(3,4)19(15-23)16(20)2/h5-11,15,20H,1,12-14H2,2-4H3/b17-11-/t20-/m1/s1
InChIKeyLYWRMANBBXPXAO-ZZODWALSSA-N
XLogP5.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.51
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R)-3-formyl-2,4,4-trimethylcyclohex-2-en-1-yl] (3Z)-4-phenylsulfanylhexa-3,5-dienoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-formyl-2,4,4-trimethylcyclohex-2-en-1-yl] (3Z)-4-phenylsulfanylhexa-3,5-dienoate?
The IUPAC name of [(1R)-3-formyl-2,4,4-trimethylcyclohex-2-en-1-yl] (3Z)-4-phenylsulfanylhexa-3,5-dienoate (CID 5384914) is [(1R)-3-formyl-2,4,4-trimethylcyclohex-2-en-1-yl] (3Z)-4-phenylsulfanylhexa-3,5-dienoate.
What is the SMILES notation for [(1R)-3-formyl-2,4,4-trimethylcyclohex-2-en-1-yl] (3Z)-4-phenylsulfanylhexa-3,5-dienoate?
The canonical SMILES for [(1R)-3-formyl-2,4,4-trimethylcyclohex-2-en-1-yl] (3Z)-4-phenylsulfanylhexa-3,5-dienoate is C=C/C(=C/CC(=O)O[C@@H]1CCC(C)(C)C(C=O)=C1C)Sc1ccccc1.
What is the InChIKey of [(1R)-3-formyl-2,4,4-trimethylcyclohex-2-en-1-yl] (3Z)-4-phenylsulfanylhexa-3,5-dienoate?
The InChIKey is LYWRMANBBXPXAO-ZZODWALSSA-N. The full InChI is InChI=1S/C22H26O3S/c1-5-17(26-18-9-7-6-8-10-18)11-12-21(24)25-20-13-14-22(3,4)19(15-23)16(20)2/h5-11,15,20H,1,12-14H2,2-4H3/b17-11-/t20-/m1/s1.
What are the key properties of [(1R)-3-formyl-2,4,4-trimethylcyclohex-2-en-1-yl] (3Z)-4-phenylsulfanylhexa-3,5-dienoate?
[(1R)-3-formyl-2,4,4-trimethylcyclohex-2-en-1-yl] (3Z)-4-phenylsulfanylhexa-3,5-dienoate has a molecular weight of 370.51 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-formyl-2,4,4-trimethylcyclohex-2-en-1-yl] (3Z)-4-phenylsulfanylhexa-3,5-dienoate is sourced from PubChem (CID 5384914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).