(E)-7-[2-[(E)-4-(2,3-dihydro-1-benzothiophen-3-yl)-3-methylbut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoic acid

C26H34O4S — CID 11704898

IUPAC(E)-7-[2-[(E)-4-(2,3-dihydro-1-benzothiophen-3-yl)-3-methylbut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoic acid
SMILESCC(/C=C/C1C(O)CCC(=O)C1C/C=C/CCCC(=O)O)CC1CSc2ccccc21
InChIInChI=1S/C26H34O4S/c1-18(16-19-17-31-25-10-7-6-8-20(19)25)12-13-22-21(23(27)14-15-24(22)28)9-4-2-3-5-11-26(29)30/h2,4,6-8,10,12-13,18-19,21-22,24,28H,3,5,9,11,14-17H2,1H3,(H,29,30)/b4-2+,13-12+
InChIKeyLHAULNWYHQLNNL-ZCMUBXDESA-N
MW442.62 g/mol
LogP5.62
Rot. Bonds10

About (E)-7-[2-[(E)-4-(2,3-dihydro-1-benzothiophen-3-yl)-3-methylbut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoic acid

(E)-7-[2-[(E)-4-(2,3-dihydro-1-benzothiophen-3-yl)-3-methylbut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoic acid (PubChem CID 11704898) has the molecular formula C26H34O4S and a molecular weight of 442.62 g/mol. Its IUPAC name is (E)-7-[2-[(E)-4-(2,3-dihydro-1-benzothiophen-3-yl)-3-methylbut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-[2-[(E)-4-(2,3-dihydro-1-benzothiophen-3-yl)-3-methylbut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoic acid
PubChem CID11704898
Molecular FormulaC26H34O4S
Molecular Weight442.62 g/mol
Exact Mass442.22
IUPAC Name(E)-7-[2-[(E)-4-(2,3-dihydro-1-benzothiophen-3-yl)-3-methylbut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoic acid
SMILESCC(/C=C/C1C(O)CCC(=O)C1C/C=C/CCCC(=O)O)CC1CSc2ccccc21
InChIInChI=1S/C26H34O4S/c1-18(16-19-17-31-25-10-7-6-8-20(19)25)12-13-22-21(23(27)14-15-24(22)28)9-4-2-3-5-11-26(29)30/h2,4,6-8,10,12-13,18-19,21-22,24,28H,3,5,9,11,14-17H2,1H3,(H,29,30)/b4-2+,13-12+
InChIKeyLHAULNWYHQLNNL-ZCMUBXDESA-N
XLogP5.62
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.62
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-[(2-methylphenyl)sulfanylmethyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
CID 10914191
7-[(1R,2R,3R)-2-[(E)-4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-ynoic acid
CID 11546682
(Z)-7-[(1R,2R,3R)-2-[(E)-4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoic acid
CID 11619137
2-(3-Methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)-5-phenylpentanoic acid
CID 18360875
7-[3-[4-(Benzenesulfinyl)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 20444075
7-[(1R,2R,3S,4S)-3-(phenylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 22827964
7-[(1S,2S,3R,4R)-3-[4-(benzenesulfinyl)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 53676034
methyl 7-[(2R)-3-hydroxy-2-[3-hydroxy-4-(2-methylphenyl)sulfanylbutyl]-5-oxocyclopentyl]heptanoate
CID 53812987
7-[(1R,2R,3S,4S)-3-[2-(3-ethyl-2-hydroxy-4-phenylpentyl)sulfanylethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 53890451
Methyl 7-[2-[3-hydroxy-4-(2-methylphenyl)sulfanylbutyl]-5-oxocyclopenten-1-yl]heptanoate
CID 54303803
4-(2-Hydroxy-4-tetradecylidenecyclohexyl)-4-thiophen-2-ylbutanoic acid
CID 57233664
7-[(1R,2S,3R)-2-[4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-ynoic acid
CID 69062143

Frequently Asked Questions

What is the IUPAC name of (E)-7-[2-[(E)-4-(2,3-dihydro-1-benzothiophen-3-yl)-3-methylbut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoic acid?
The IUPAC name of (E)-7-[2-[(E)-4-(2,3-dihydro-1-benzothiophen-3-yl)-3-methylbut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoic acid (CID 11704898) is (E)-7-[2-[(E)-4-(2,3-dihydro-1-benzothiophen-3-yl)-3-methylbut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoic acid.
What is the SMILES notation for (E)-7-[2-[(E)-4-(2,3-dihydro-1-benzothiophen-3-yl)-3-methylbut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoic acid?
The canonical SMILES for (E)-7-[2-[(E)-4-(2,3-dihydro-1-benzothiophen-3-yl)-3-methylbut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoic acid is CC(/C=C/C1C(O)CCC(=O)C1C/C=C/CCCC(=O)O)CC1CSc2ccccc21.
What is the InChIKey of (E)-7-[2-[(E)-4-(2,3-dihydro-1-benzothiophen-3-yl)-3-methylbut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoic acid?
The InChIKey is LHAULNWYHQLNNL-ZCMUBXDESA-N. The full InChI is InChI=1S/C26H34O4S/c1-18(16-19-17-31-25-10-7-6-8-20(19)25)12-13-22-21(23(27)14-15-24(22)28)9-4-2-3-5-11-26(29)30/h2,4,6-8,10,12-13,18-19,21-22,24,28H,3,5,9,11,14-17H2,1H3,(H,29,30)/b4-2+,13-12+.
What are the key properties of (E)-7-[2-[(E)-4-(2,3-dihydro-1-benzothiophen-3-yl)-3-methylbut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoic acid?
(E)-7-[2-[(E)-4-(2,3-dihydro-1-benzothiophen-3-yl)-3-methylbut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoic acid has a molecular weight of 442.62 g/mol, XLogP of 5.62, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[2-[(E)-4-(2,3-dihydro-1-benzothiophen-3-yl)-3-methylbut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoic acid is sourced from PubChem (CID 11704898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).