(E)-1-(1,1-dioxo-2,5-dihydrothiophen-2-yl)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol

C18H28O3S — CID 11141896

IUPAC(E)-1-(1,1-dioxo-2,5-dihydrothiophen-2-yl)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol
SMILESCC1=C(C/C=C(\C)C(O)C2C=CCS2(=O)=O)C(C)(C)CCC1
InChIInChI=1S/C18H28O3S/c1-13-7-5-11-18(3,4)15(13)10-9-14(2)17(19)16-8-6-12-22(16,20)21/h6,8-9,16-17,19H,5,7,10-12H2,1-4H3/b14-9+
InChIKeyORSSBVYEXXNPSE-NTEUORMPSA-N
MW324.49 g/mol
LogP3.56
Rot. Bonds4

About (E)-1-(1,1-dioxo-2,5-dihydrothiophen-2-yl)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol

(E)-1-(1,1-dioxo-2,5-dihydrothiophen-2-yl)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol (PubChem CID 11141896) has the molecular formula C18H28O3S and a molecular weight of 324.49 g/mol. Its IUPAC name is (E)-1-(1,1-dioxo-2,5-dihydrothiophen-2-yl)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol.

Molecular Properties

Compound Name(E)-1-(1,1-dioxo-2,5-dihydrothiophen-2-yl)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol
PubChem CID11141896
Molecular FormulaC18H28O3S
Molecular Weight324.49 g/mol
Exact Mass324.18
IUPAC Name(E)-1-(1,1-dioxo-2,5-dihydrothiophen-2-yl)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol
SMILESCC1=C(C/C=C(\C)C(O)C2C=CCS2(=O)=O)C(C)(C)CCC1
InChIInChI=1S/C18H28O3S/c1-13-7-5-11-18(3,4)15(13)10-9-14(2)17(19)16-8-6-12-22(16,20)21/h6,8-9,16-17,19H,5,7,10-12H2,1-4H3/b14-9+
InChIKeyORSSBVYEXXNPSE-NTEUORMPSA-N
XLogP3.56
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1-(1,1-dioxo-2,5-dihydrothiophen-2-yl)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol with MolForge

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Launch Full Analysis

Related Compounds

(3-Methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)-(2,6,6-trimethylcyclohexen-1-yl)methanol
CID 392008
(E)-1-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl]-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol
CID 10928860
(E)-1-(3,4-dimethyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol
CID 10970224
(E)-1-[5-(methoxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl]-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol
CID 11111745
(E)-2-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol
CID 102067537
(E)-1-[5-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl]-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol
CID 168897149
(E)-1-[5-(hydroxymethyl)-4-methyl-1-oxo-2,5-dihydrothiophen-2-yl]-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol
CID 168897151
[3-methyl-5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-oxo-2,5-dihydrothiophen-2-yl]methanol
CID 168897157
[5-[(E)-1-hydroxy-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enyl]-3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl]methyl acetate
CID 168897158
(E)-2-methyl-1-[4-methyl-1,1-dioxo-5-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-2,5-dihydrothiophen-2-yl]pent-2-en-1-ol
CID 169809036
(E)-1-[5-[(2,6-dimethylcyclohexen-1-yl)methyl]-4-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl]-2-methylpent-2-en-1-ol
CID 169809037
(E)-2-methyl-1-[4-methyl-1,1-dioxo-5-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-2,5-dihydrothiophen-2-yl]but-2-ene-1,4-diol
CID 169809039

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,1-dioxo-2,5-dihydrothiophen-2-yl)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol?
The IUPAC name of (E)-1-(1,1-dioxo-2,5-dihydrothiophen-2-yl)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol (CID 11141896) is (E)-1-(1,1-dioxo-2,5-dihydrothiophen-2-yl)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol.
What is the SMILES notation for (E)-1-(1,1-dioxo-2,5-dihydrothiophen-2-yl)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol?
The canonical SMILES for (E)-1-(1,1-dioxo-2,5-dihydrothiophen-2-yl)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol is CC1=C(C/C=C(\C)C(O)C2C=CCS2(=O)=O)C(C)(C)CCC1.
What is the InChIKey of (E)-1-(1,1-dioxo-2,5-dihydrothiophen-2-yl)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol?
The InChIKey is ORSSBVYEXXNPSE-NTEUORMPSA-N. The full InChI is InChI=1S/C18H28O3S/c1-13-7-5-11-18(3,4)15(13)10-9-14(2)17(19)16-8-6-12-22(16,20)21/h6,8-9,16-17,19H,5,7,10-12H2,1-4H3/b14-9+.
What are the key properties of (E)-1-(1,1-dioxo-2,5-dihydrothiophen-2-yl)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol?
(E)-1-(1,1-dioxo-2,5-dihydrothiophen-2-yl)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol has a molecular weight of 324.49 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,1-dioxo-2,5-dihydrothiophen-2-yl)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol is sourced from PubChem (CID 11141896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).