2-[2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylsulfanyl)-2-oxoethyl]hexanoic acid

C14H20O4S — CID 20649912

IUPAC2-[2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylsulfanyl)-2-oxoethyl]hexanoic acid
SMILESCCCCC(CC(=O)SC1CC2C=CC1O2)C(=O)O
InChIInChI=1S/C14H20O4S/c1-2-3-4-9(14(16)17)7-13(15)19-12-8-10-5-6-11(12)18-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,16,17)
InChIKeyGSPOTULGAAVWCT-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.62
Rot. Bonds7

About 2-[2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylsulfanyl)-2-oxoethyl]hexanoic acid

2-[2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylsulfanyl)-2-oxoethyl]hexanoic acid (PubChem CID 20649912) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-[2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylsulfanyl)-2-oxoethyl]hexanoic acid.

Molecular Properties

Compound Name2-[2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylsulfanyl)-2-oxoethyl]hexanoic acid
PubChem CID20649912
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Name2-[2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylsulfanyl)-2-oxoethyl]hexanoic acid
SMILESCCCCC(CC(=O)SC1CC2C=CC1O2)C(=O)O
InChIInChI=1S/C14H20O4S/c1-2-3-4-9(14(16)17)7-13(15)19-12-8-10-5-6-11(12)18-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,16,17)
InChIKeyGSPOTULGAAVWCT-UHFFFAOYSA-N
XLogP2.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Methylbut-2-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14002997
Dimethyl 2-(2-hydroxyethylsulfanyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 162407767
Dimethyl 3-(2-hydroxyethylsulfanyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 162407769
2-[2-(7-Oxabicyclo[2.2.1]hept-5-en-2-ylmethoxy)-2-oxoethyl]hexanoic acid
CID 20649904
2-[2-(7-Oxabicyclo[2.2.1]hept-5-en-2-ylmethylsulfanyl)-2-oxoethyl]hexanoic acid
CID 20649908
S-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl) 2-(hydroperoxymethyl)heptanethioate
CID 20649925
2-[6-(3-Ethylsulfanylpropyl)-2-methyl-4-propanoyloxycyclohex-2-en-1-yl]acetic acid
CID 174996721
3-[[(1R,3E,5R,9R,12E)-3,12-dimethyl-7,17-dioxo-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-trien-8-yl]methylsulfanyl]propanoic acid
CID 178592045
dimethyl (1S,2S,3S,4R)-3-(2-hydroxyethylsulfanyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102487793
dimethyl (1R,2S,3S,4S)-2-(2-hydroxyethylsulfanyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102487799
(3S,3aR,6E,10E,11aR)-3-(2-hydroxyethylsulfanyl)-6,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 177575401

Frequently Asked Questions

What is the IUPAC name of 2-[2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylsulfanyl)-2-oxoethyl]hexanoic acid?
The IUPAC name of 2-[2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylsulfanyl)-2-oxoethyl]hexanoic acid (CID 20649912) is 2-[2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylsulfanyl)-2-oxoethyl]hexanoic acid.
What is the SMILES notation for 2-[2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylsulfanyl)-2-oxoethyl]hexanoic acid?
The canonical SMILES for 2-[2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylsulfanyl)-2-oxoethyl]hexanoic acid is CCCCC(CC(=O)SC1CC2C=CC1O2)C(=O)O.
What is the InChIKey of 2-[2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylsulfanyl)-2-oxoethyl]hexanoic acid?
The InChIKey is GSPOTULGAAVWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S/c1-2-3-4-9(14(16)17)7-13(15)19-12-8-10-5-6-11(12)18-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,16,17).
What are the key properties of 2-[2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylsulfanyl)-2-oxoethyl]hexanoic acid?
2-[2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylsulfanyl)-2-oxoethyl]hexanoic acid has a molecular weight of 284.38 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylsulfanyl)-2-oxoethyl]hexanoic acid is sourced from PubChem (CID 20649912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).