3-(2-methylsulfanylpropan-2-yloxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C12H18O5S — CID 144846001

IUPAC3-(2-methylsulfanylpropan-2-yloxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCSC(C)(C)OC(=O)C1C2CCC(O2)C1C(=O)O
InChIInChI=1S/C12H18O5S/c1-12(2,18-3)17-11(15)9-7-5-4-6(16-7)8(9)10(13)14/h6-9H,4-5H2,1-3H3,(H,13,14)
InChIKeyOCXPUPDAQUPRRU-UHFFFAOYSA-N
MW274.34 g/mol
LogP1.51
Rot. Bonds4

About 3-(2-methylsulfanylpropan-2-yloxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

3-(2-methylsulfanylpropan-2-yloxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 144846001) has the molecular formula C12H18O5S and a molecular weight of 274.34 g/mol. Its IUPAC name is 3-(2-methylsulfanylpropan-2-yloxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-methylsulfanylpropan-2-yloxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID144846001
Molecular FormulaC12H18O5S
Molecular Weight274.34 g/mol
Exact Mass274.09
IUPAC Name3-(2-methylsulfanylpropan-2-yloxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCSC(C)(C)OC(=O)C1C2CCC(O2)C1C(=O)O
InChIInChI=1S/C12H18O5S/c1-12(2,18-3)17-11(15)9-7-5-4-6(16-7)8(9)10(13)14/h6-9H,4-5H2,1-3H3,(H,13,14)
InChIKeyOCXPUPDAQUPRRU-UHFFFAOYSA-N
XLogP1.51
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dimethylpentan-2-yloxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 123604852
potassium (1R,2R,3S,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 85469394
(1R,4S)-3-acetyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 59351997
(1S,2R,3S,4S)-3-propoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98061043
(1S,2R,3S,4S)-3-(2-propan-2-ylsulfanylethoxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98527264
3-(1-hydroxyethenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 144845992
3-[hydroxy(methyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 130949991
(1S,2S,3R,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 99962491
(1R,2S,3S,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98115616
6-oxabicyclo[3.1.1]heptane-7-carboxylic acid
CID 142745301
(1S,2R,3S,4S)-3-(diethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98297201
(1S,2R,3S,4R)-3-(diethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 11922867

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfanylpropan-2-yloxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-(2-methylsulfanylpropan-2-yloxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 144846001) is 3-(2-methylsulfanylpropan-2-yloxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(2-methylsulfanylpropan-2-yloxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-(2-methylsulfanylpropan-2-yloxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CSC(C)(C)OC(=O)C1C2CCC(O2)C1C(=O)O.
What is the InChIKey of 3-(2-methylsulfanylpropan-2-yloxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is OCXPUPDAQUPRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5S/c1-12(2,18-3)17-11(15)9-7-5-4-6(16-7)8(9)10(13)14/h6-9H,4-5H2,1-3H3,(H,13,14).
What are the key properties of 3-(2-methylsulfanylpropan-2-yloxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
3-(2-methylsulfanylpropan-2-yloxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 274.34 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfanylpropan-2-yloxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 144846001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).