[5-[(E)-1-hydroxy-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enyl]-3-methyl-1-oxo-2,5-dihydrothiophen-2-yl]methyl acetate

C22H34O4S — CID 168897154

IUPAC[5-[(E)-1-hydroxy-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enyl]-3-methyl-1-oxo-2,5-dihydrothiophen-2-yl]methyl acetate
SMILESCC(=O)OCC1C(C)=CC(C(O)/C(C)=C/CC2=C(C)CCCC2(C)C)S1=O
InChIInChI=1S/C22H34O4S/c1-14-8-7-11-22(5,6)18(14)10-9-15(2)21(24)19-12-16(3)20(27(19)25)13-26-17(4)23/h9,12,19-21,24H,7-8,10-11,13H2,1-6H3/b15-9+
InChIKeyHMMXKYPXLBFVST-OQLLNIDSSA-N
MW394.58 g/mol
LogP4.22
Rot. Bonds6

About [5-[(E)-1-hydroxy-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enyl]-3-methyl-1-oxo-2,5-dihydrothiophen-2-yl]methyl acetate

[5-[(E)-1-hydroxy-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enyl]-3-methyl-1-oxo-2,5-dihydrothiophen-2-yl]methyl acetate (PubChem CID 168897154) has the molecular formula C22H34O4S and a molecular weight of 394.58 g/mol. Its IUPAC name is [5-[(E)-1-hydroxy-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enyl]-3-methyl-1-oxo-2,5-dihydrothiophen-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-[(E)-1-hydroxy-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enyl]-3-methyl-1-oxo-2,5-dihydrothiophen-2-yl]methyl acetate
PubChem CID168897154
Molecular FormulaC22H34O4S
Molecular Weight394.58 g/mol
Exact Mass394.22
IUPAC Name[5-[(E)-1-hydroxy-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enyl]-3-methyl-1-oxo-2,5-dihydrothiophen-2-yl]methyl acetate
SMILESCC(=O)OCC1C(C)=CC(C(O)/C(C)=C/CC2=C(C)CCCC2(C)C)S1=O
InChIInChI=1S/C22H34O4S/c1-14-8-7-11-22(5,6)18(14)10-9-15(2)21(24)19-12-16(3)20(27(19)25)13-26-17(4)23/h9,12,19-21,24H,7-8,10-11,13H2,1-6H3/b15-9+
InChIKeyHMMXKYPXLBFVST-OQLLNIDSSA-N
XLogP4.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.58
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [5-[(E)-1-hydroxy-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enyl]-3-methyl-1-oxo-2,5-dihydrothiophen-2-yl]methyl acetate with MolForge

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Related Compounds

(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)-4-hydroxy-3-methyl-4-[4-methyl-1,1-dioxo-5-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-2,5-dihydrothiophen-2-yl]but-2-enyl] acetate
CID 164597147
(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
[5-[(E)-1-hydroxy-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enyl]-3-methyl-1-oxo-2,5-dihydrothiophen-2-yl]methyl propanoate
CID 168897153
[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 propanoate
CID 168897155
[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
[4-[1,1-Dihydroxy-4-methyl-5-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-2,5-dihydrothiophen-2-yl]-4-hydroxy-3-methylbut-2-enyl] acetate
CID 169702241
(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

Frequently Asked Questions

What is the IUPAC name of [5-[(E)-1-hydroxy-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enyl]-3-methyl-1-oxo-2,5-dihydrothiophen-2-yl]methyl acetate?
The IUPAC name of [5-[(E)-1-hydroxy-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enyl]-3-methyl-1-oxo-2,5-dihydrothiophen-2-yl]methyl acetate (CID 168897154) is [5-[(E)-1-hydroxy-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enyl]-3-methyl-1-oxo-2,5-dihydrothiophen-2-yl]methyl acetate.
What is the SMILES notation for [5-[(E)-1-hydroxy-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enyl]-3-methyl-1-oxo-2,5-dihydrothiophen-2-yl]methyl acetate?
The canonical SMILES for [5-[(E)-1-hydroxy-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enyl]-3-methyl-1-oxo-2,5-dihydrothiophen-2-yl]methyl acetate is CC(=O)OCC1C(C)=CC(C(O)/C(C)=C/CC2=C(C)CCCC2(C)C)S1=O.
What is the InChIKey of [5-[(E)-1-hydroxy-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enyl]-3-methyl-1-oxo-2,5-dihydrothiophen-2-yl]methyl acetate?
The InChIKey is HMMXKYPXLBFVST-OQLLNIDSSA-N. The full InChI is InChI=1S/C22H34O4S/c1-14-8-7-11-22(5,6)18(14)10-9-15(2)21(24)19-12-16(3)20(27(19)25)13-26-17(4)23/h9,12,19-21,24H,7-8,10-11,13H2,1-6H3/b15-9+.
What are the key properties of [5-[(E)-1-hydroxy-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enyl]-3-methyl-1-oxo-2,5-dihydrothiophen-2-yl]methyl acetate?
[5-[(E)-1-hydroxy-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enyl]-3-methyl-1-oxo-2,5-dihydrothiophen-2-yl]methyl acetate has a molecular weight of 394.58 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-1-hydroxy-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enyl]-3-methyl-1-oxo-2,5-dihydrothiophen-2-yl]methyl acetate is sourced from PubChem (CID 168897154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).