(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

C21H34O4S — CID 11111745

IUPAC(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
SMILESCOCC1C(C)=CC(C(O)/C(C)=C/CC2=C(C)CCCC2(C)C)S1(=O)=O
InChIInChI=1S/C21H34O4S/c1-14-8-7-11-21(4,5)17(14)10-9-15(2)20(22)18-12-16(3)19(13-25-6)26(18,23)24/h9,12,18-20,22H,7-8,10-11,13H2,1-6H3/b15-9+
InChIKeyWOTWDVJHRMPKIY-OQLLNIDSSA-N
MW382.57 g/mol
LogP3.97
Rot. Bonds6

About (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

(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 (PubChem CID 11111745) has the molecular formula C21H34O4S and a molecular weight of 382.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11111745
Molecular FormulaC21H34O4S
Molecular Weight382.57 g/mol
Exact Mass382.22
IUPAC Name(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
SMILESCOCC1C(C)=CC(C(O)/C(C)=C/CC2=C(C)CCCC2(C)C)S1(=O)=O
InChIInChI=1S/C21H34O4S/c1-14-8-7-11-21(4,5)17(14)10-9-15(2)20(22)18-12-16(3)19(13-25-6)26(18,23)24/h9,12,18-20,22H,7-8,10-11,13H2,1-6H3/b15-9+
InChIKeyWOTWDVJHRMPKIY-OQLLNIDSSA-N
XLogP3.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 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-(1,1-dioxo-2,5-dihydrothiophen-2-yl)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol
CID 11141896
(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-oxo-2,5-dihydrothiophen-2-yl]methyl acetate
CID 168897154
[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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCC1C(C)=CC(C(O)/C(C)=C/CC2=C(C)CCCC2(C)C)S1(=O)=O.
What is the InChIKey of (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?
The InChIKey is WOTWDVJHRMPKIY-OQLLNIDSSA-N. The full InChI is InChI=1S/C21H34O4S/c1-14-8-7-11-21(4,5)17(14)10-9-15(2)20(22)18-12-16(3)19(13-25-6)26(18,23)24/h9,12,18-20,22H,7-8,10-11,13H2,1-6H3/b15-9+.
What are the key properties of (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?
(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 has a molecular weight of 382.57 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11111745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).