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

C15H22O4S — CID 20649908

IUPAC2-[2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethylsulfanyl)-2-oxoethyl]hexanoic acid
SMILESCCCCC(CC(=O)SCC1CC2C=CC1O2)C(=O)O
InChIInChI=1S/C15H22O4S/c1-2-3-4-10(15(17)18)8-14(16)20-9-11-7-12-5-6-13(11)19-12/h5-6,10-13H,2-4,7-9H2,1H3,(H,17,18)
InChIKeyZTPMLURONYBAEP-UHFFFAOYSA-N
MW298.40 g/mol
LogP2.87
Rot. Bonds8

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

2-[2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethylsulfanyl)-2-oxoethyl]hexanoic acid (PubChem CID 20649908) has the molecular formula C15H22O4S and a molecular weight of 298.40 g/mol. Its IUPAC name is 2-[2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethylsulfanyl)-2-oxoethyl]hexanoic acid.

Molecular Properties

Compound Name2-[2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethylsulfanyl)-2-oxoethyl]hexanoic acid
PubChem CID20649908
Molecular FormulaC15H22O4S
Molecular Weight298.40 g/mol
Exact Mass298.12
IUPAC Name2-[2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethylsulfanyl)-2-oxoethyl]hexanoic acid
SMILESCCCCC(CC(=O)SCC1CC2C=CC1O2)C(=O)O
InChIInChI=1S/C15H22O4S/c1-2-3-4-10(15(17)18)8-14(16)20-9-11-7-12-5-6-13(11)19-12/h5-6,10-13H,2-4,7-9H2,1H3,(H,17,18)
InChIKeyZTPMLURONYBAEP-UHFFFAOYSA-N
XLogP2.87
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 52.87
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-ylsulfanyl)-2-oxoethyl]hexanoic acid
CID 20649912
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-ylmethylsulfanyl)-2-oxoethyl]hexanoic acid?
The IUPAC name of 2-[2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethylsulfanyl)-2-oxoethyl]hexanoic acid (CID 20649908) is 2-[2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethylsulfanyl)-2-oxoethyl]hexanoic acid.
What is the SMILES notation for 2-[2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethylsulfanyl)-2-oxoethyl]hexanoic acid?
The canonical SMILES for 2-[2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethylsulfanyl)-2-oxoethyl]hexanoic acid is CCCCC(CC(=O)SCC1CC2C=CC1O2)C(=O)O.
What is the InChIKey of 2-[2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethylsulfanyl)-2-oxoethyl]hexanoic acid?
The InChIKey is ZTPMLURONYBAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4S/c1-2-3-4-10(15(17)18)8-14(16)20-9-11-7-12-5-6-13(11)19-12/h5-6,10-13H,2-4,7-9H2,1H3,(H,17,18).
What are the key properties of 2-[2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethylsulfanyl)-2-oxoethyl]hexanoic acid?
2-[2-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethylsulfanyl)-2-oxoethyl]hexanoic acid has a molecular weight of 298.40 g/mol, XLogP of 2.87, 8 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-ylmethylsulfanyl)-2-oxoethyl]hexanoic acid is sourced from PubChem (CID 20649908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).