[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

C22H34O5S — CID 168897158

IUPAC[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
SMILESCC(=O)OCC1C(C)=CC(C(O)/C(C)=C/CC2=C(C)CCCC2(C)C)S1(=O)=O
InChIInChI=1S/C22H34O5S/c1-14-8-7-11-22(5,6)18(14)10-9-15(2)21(24)19-12-16(3)20(28(19,25)26)13-27-17(4)23/h9,12,19-21,24H,7-8,10-11,13H2,1-6H3/b15-9+
InChIKeyYKPXCXZUXMJMOF-OQLLNIDSSA-N
MW410.58 g/mol
LogP3.89
Rot. Bonds6

About [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

[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 (PubChem CID 168897158) has the molecular formula C22H34O5S and a molecular weight of 410.58 g/mol. Its IUPAC name is [5-[(E)-1-hydroxy-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enyl]-3-methyl-1,1-dioxo-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-1,1-dioxo-2,5-dihydrothiophen-2-yl]methyl acetate
PubChem CID168897158
Molecular FormulaC22H34O5S
Molecular Weight410.58 g/mol
Exact Mass410.21
IUPAC Name[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
SMILESCC(=O)OCC1C(C)=CC(C(O)/C(C)=C/CC2=C(C)CCCC2(C)C)S1(=O)=O
InChIInChI=1S/C22H34O5S/c1-14-8-7-11-22(5,6)18(14)10-9-15(2)21(24)19-12-16(3)20(28(19,25)26)13-27-17(4)23/h9,12,19-21,24H,7-8,10-11,13H2,1-6H3/b15-9+
InChIKeyYKPXCXZUXMJMOF-OQLLNIDSSA-N
XLogP3.89
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-1,1-dioxo-2,5-dihydrothiophen-2-yl]methyl acetate with MolForge

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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-1,1-dioxo-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-1,1-dioxo-2,5-dihydrothiophen-2-yl]methyl acetate (CID 168897158) is [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.
What is the SMILES notation for [5-[(E)-1-hydroxy-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enyl]-3-methyl-1,1-dioxo-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-1,1-dioxo-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)=O.
What is the InChIKey of [5-[(E)-1-hydroxy-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enyl]-3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl]methyl acetate?
The InChIKey is YKPXCXZUXMJMOF-OQLLNIDSSA-N. The full InChI is InChI=1S/C22H34O5S/c1-14-8-7-11-22(5,6)18(14)10-9-15(2)21(24)19-12-16(3)20(28(19,25)26)13-27-17(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-1,1-dioxo-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-1,1-dioxo-2,5-dihydrothiophen-2-yl]methyl acetate has a molecular weight of 410.58 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-1,1-dioxo-2,5-dihydrothiophen-2-yl]methyl acetate is sourced from PubChem (CID 168897158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).