(2E,4E,6E,8E)-8-[(6S)-2,6-dimethyl-7,7-dioxo-7λ6-thiabicyclo[4.2.0]oct-1-en-8-ylidene]-3,7-dimethylocta-2,4,6-trienoic acid

C19H24O4S — CID 145154035

IUPAC(2E,4E,6E,8E)-8-[(6S)-2,6-dimethyl-7,7-dioxo-7λ6-thiabicyclo[4.2.0]oct-1-en-8-ylidene]-3,7-dimethylocta-2,4,6-trienoic acid
SMILESCC1=C2/C(=C\C(C)=C\C=C\C(C)=C\C(=O)O)S(=O)(=O)[C@@]2(C)CCC1
InChIInChI=1S/C19H24O4S/c1-13(7-5-8-14(2)12-17(20)21)11-16-18-15(3)9-6-10-19(18,4)24(16,22)23/h5,7-8,11-12H,6,9-10H2,1-4H3,(H,20,21)/b8-5+,13-7+,14-12+,16-11+/t19-/m0/s1
InChIKeyMQBFMUXJTXJYFG-YLLPWLQESA-N
MW348.46 g/mol
LogP4.09
Rot. Bonds4

About (2E,4E,6E,8E)-8-[(6S)-2,6-dimethyl-7,7-dioxo-7λ6-thiabicyclo[4.2.0]oct-1-en-8-ylidene]-3,7-dimethylocta-2,4,6-trienoic acid

(2E,4E,6E,8E)-8-[(6S)-2,6-dimethyl-7,7-dioxo-7λ6-thiabicyclo[4.2.0]oct-1-en-8-ylidene]-3,7-dimethylocta-2,4,6-trienoic acid (PubChem CID 145154035) has the molecular formula C19H24O4S and a molecular weight of 348.46 g/mol. Its IUPAC name is (2E,4E,6E,8E)-8-[(6S)-2,6-dimethyl-7,7-dioxo-7λ6-thiabicyclo[4.2.0]oct-1-en-8-ylidene]-3,7-dimethylocta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6E,8E)-8-[(6S)-2,6-dimethyl-7,7-dioxo-7λ6-thiabicyclo[4.2.0]oct-1-en-8-ylidene]-3,7-dimethylocta-2,4,6-trienoic acid
PubChem CID145154035
Molecular FormulaC19H24O4S
Molecular Weight348.46 g/mol
Exact Mass348.14
IUPAC Name(2E,4E,6E,8E)-8-[(6S)-2,6-dimethyl-7,7-dioxo-7λ6-thiabicyclo[4.2.0]oct-1-en-8-ylidene]-3,7-dimethylocta-2,4,6-trienoic acid
SMILESCC1=C2/C(=C\C(C)=C\C=C\C(C)=C\C(=O)O)S(=O)(=O)[C@@]2(C)CCC1
InChIInChI=1S/C19H24O4S/c1-13(7-5-8-14(2)12-17(20)21)11-16-18-15(3)9-6-10-19(18,4)24(16,22)23/h5,7-8,11-12H,6,9-10H2,1-4H3,(H,20,21)/b8-5+,13-7+,14-12+,16-11+/t19-/m0/s1
InChIKeyMQBFMUXJTXJYFG-YLLPWLQESA-N
XLogP4.09
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E,6E,8E)-8-[(6S)-2,6-dimethyl-7,7-dioxo-7λ6-thiabicyclo[4.2.0]oct-1-en-8-ylidene]-3,7-dimethylocta-2,4,6-trienoic acid with MolForge

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Related Compounds

(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;hydron
CID 87908258
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;methanol
CID 175522438
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;platinum
CID 87812938
sodium;(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;hydride
CID 174585390
[(1R)-2-[(1E,3E,5E,7E)-8-carboxy-3,7-dimethylocta-1,3,5,7-tetraenyl]-1,3-dimethylcyclohex-2-en-1-yl]-dimethylazanium
CID 161084269
(2E,4E,6Z,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)-3-(tritritiomethyl)nona-2,4,6,8-tetraenoic acid
CID 10518761
(2E,4E,6E,8Z)-9-amino-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
CID 175479299
(2E,4E,6E,8E)-9-[(6R)-6-(dimethylcarbamoyl)-2,6-dimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 122535816
(2E,4E,6E,8E)-9-[(6S)-2,6-dimethyl-6-phenylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 122535797
(2E,4E,6E,8E)-9-[(6S)-2,6-dimethyl-6-(methylsulfamoyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 122535803
(2E,4E,6E,8E)-9-[(6R)-6-ethyl-2-hydroxy-6-methylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 134580627
(2E,4E,6E,8E)-9-[(6R)-2,6-dimethyl-6-(methylcarbamoylamino)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 122535785

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-8-[(6S)-2,6-dimethyl-7,7-dioxo-7λ6-thiabicyclo[4.2.0]oct-1-en-8-ylidene]-3,7-dimethylocta-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6E,8E)-8-[(6S)-2,6-dimethyl-7,7-dioxo-7λ6-thiabicyclo[4.2.0]oct-1-en-8-ylidene]-3,7-dimethylocta-2,4,6-trienoic acid (CID 145154035) is (2E,4E,6E,8E)-8-[(6S)-2,6-dimethyl-7,7-dioxo-7λ6-thiabicyclo[4.2.0]oct-1-en-8-ylidene]-3,7-dimethylocta-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6E,8E)-8-[(6S)-2,6-dimethyl-7,7-dioxo-7λ6-thiabicyclo[4.2.0]oct-1-en-8-ylidene]-3,7-dimethylocta-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6E,8E)-8-[(6S)-2,6-dimethyl-7,7-dioxo-7λ6-thiabicyclo[4.2.0]oct-1-en-8-ylidene]-3,7-dimethylocta-2,4,6-trienoic acid is CC1=C2/C(=C\C(C)=C\C=C\C(C)=C\C(=O)O)S(=O)(=O)[C@@]2(C)CCC1.
What is the InChIKey of (2E,4E,6E,8E)-8-[(6S)-2,6-dimethyl-7,7-dioxo-7λ6-thiabicyclo[4.2.0]oct-1-en-8-ylidene]-3,7-dimethylocta-2,4,6-trienoic acid?
The InChIKey is MQBFMUXJTXJYFG-YLLPWLQESA-N. The full InChI is InChI=1S/C19H24O4S/c1-13(7-5-8-14(2)12-17(20)21)11-16-18-15(3)9-6-10-19(18,4)24(16,22)23/h5,7-8,11-12H,6,9-10H2,1-4H3,(H,20,21)/b8-5+,13-7+,14-12+,16-11+/t19-/m0/s1.
What are the key properties of (2E,4E,6E,8E)-8-[(6S)-2,6-dimethyl-7,7-dioxo-7λ6-thiabicyclo[4.2.0]oct-1-en-8-ylidene]-3,7-dimethylocta-2,4,6-trienoic acid?
(2E,4E,6E,8E)-8-[(6S)-2,6-dimethyl-7,7-dioxo-7λ6-thiabicyclo[4.2.0]oct-1-en-8-ylidene]-3,7-dimethylocta-2,4,6-trienoic acid has a molecular weight of 348.46 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-8-[(6S)-2,6-dimethyl-7,7-dioxo-7λ6-thiabicyclo[4.2.0]oct-1-en-8-ylidene]-3,7-dimethylocta-2,4,6-trienoic acid is sourced from PubChem (CID 145154035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).