3-[2-[3-(2-acetyloxypropan-2-yl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]propan-2-yloxy]-3-oxopropanoic acid

C17H24O6S — CID 156682381

IUPAC3-[2-[3-(2-acetyloxypropan-2-yl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]propan-2-yloxy]-3-oxopropanoic acid
SMILESCC(=O)OC(C)(C)C1C2C=CC(S2)C1C(C)(C)OC(=O)CC(=O)O
InChIInChI=1S/C17H24O6S/c1-9(18)22-16(2,3)14-10-6-7-11(24-10)15(14)17(4,5)23-13(21)8-12(19)20/h6-7,10-11,14-15H,8H2,1-5H3,(H,19,20)
InChIKeyZZBJVLMNOQXRCV-UHFFFAOYSA-N
MW356.44 g/mol
LogP2.41
Rot. Bonds6

About 3-[2-[3-(2-acetyloxypropan-2-yl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]propan-2-yloxy]-3-oxopropanoic acid

3-[2-[3-(2-acetyloxypropan-2-yl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]propan-2-yloxy]-3-oxopropanoic acid (PubChem CID 156682381) has the molecular formula C17H24O6S and a molecular weight of 356.44 g/mol. Its IUPAC name is 3-[2-[3-(2-acetyloxypropan-2-yl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]propan-2-yloxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-[3-(2-acetyloxypropan-2-yl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]propan-2-yloxy]-3-oxopropanoic acid
PubChem CID156682381
Molecular FormulaC17H24O6S
Molecular Weight356.44 g/mol
Exact Mass356.13
IUPAC Name3-[2-[3-(2-acetyloxypropan-2-yl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]propan-2-yloxy]-3-oxopropanoic acid
SMILESCC(=O)OC(C)(C)C1C2C=CC(S2)C1C(C)(C)OC(=O)CC(=O)O
InChIInChI=1S/C17H24O6S/c1-9(18)22-16(2,3)14-10-6-7-11(24-10)15(14)17(4,5)23-13(21)8-12(19)20/h6-7,10-11,14-15H,8H2,1-5H3,(H,19,20)
InChIKeyZZBJVLMNOQXRCV-UHFFFAOYSA-N
XLogP2.41
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(2-Methylpropan-2-yl)oxycarbonyl]-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 20686267
Ditert-butyl 7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 70248872
2,2-Dimethyl-3-oxo-3-[2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yloxy]propanoic acid
CID 146791862
3-[1-[3-[1-(2-Carboxyacetyl)oxycyclopentyl]-7-thiabicyclo[2.2.1]hept-5-en-2-yl]cyclopentyl]oxy-3-oxopropanoic acid
CID 147389823
3-[1-(3-Methyl-7-thiabicyclo[2.2.1]hept-5-en-2-yl)cyclopentyl]oxy-3-oxopropanoic acid
CID 147993381
3-Oxo-3-[2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yloxy]propanoic acid
CID 149401979
3-[2-[3-[2-(2-Carboxypropanoyloxy)propan-2-yl]-7-thiabicyclo[2.2.1]hept-5-en-2-yl]propan-2-yloxy]-2-methyl-3-oxopropanoic acid
CID 152826961
3-Oxo-3-[1-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)cyclopentyl]oxypropanoic acid
CID 153270343
3-[2-(3-Methyl-7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yloxy]-3-oxopropanoic acid
CID 156369006
3-[2-[3-[2-(2-Carboxy-2-methylpropanoyl)oxypropan-2-yl]-7-thiabicyclo[2.2.1]hept-5-en-2-yl]propan-2-yloxy]-2,2-dimethyl-3-oxopropanoic acid
CID 156369032
2-Methyl-3-oxo-3-[2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yloxy]propanoic acid
CID 156369042
3-[1-[3-(1-Acetyloxycyclopentyl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]cyclopentyl]oxy-3-oxopropanoic acid
CID 156682371

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(2-acetyloxypropan-2-yl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]propan-2-yloxy]-3-oxopropanoic acid?
The IUPAC name of 3-[2-[3-(2-acetyloxypropan-2-yl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]propan-2-yloxy]-3-oxopropanoic acid (CID 156682381) is 3-[2-[3-(2-acetyloxypropan-2-yl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]propan-2-yloxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-[3-(2-acetyloxypropan-2-yl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]propan-2-yloxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[2-[3-(2-acetyloxypropan-2-yl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]propan-2-yloxy]-3-oxopropanoic acid is CC(=O)OC(C)(C)C1C2C=CC(S2)C1C(C)(C)OC(=O)CC(=O)O.
What is the InChIKey of 3-[2-[3-(2-acetyloxypropan-2-yl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]propan-2-yloxy]-3-oxopropanoic acid?
The InChIKey is ZZBJVLMNOQXRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O6S/c1-9(18)22-16(2,3)14-10-6-7-11(24-10)15(14)17(4,5)23-13(21)8-12(19)20/h6-7,10-11,14-15H,8H2,1-5H3,(H,19,20).
What are the key properties of 3-[2-[3-(2-acetyloxypropan-2-yl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]propan-2-yloxy]-3-oxopropanoic acid?
3-[2-[3-(2-acetyloxypropan-2-yl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]propan-2-yloxy]-3-oxopropanoic acid has a molecular weight of 356.44 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(2-acetyloxypropan-2-yl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]propan-2-yloxy]-3-oxopropanoic acid is sourced from PubChem (CID 156682381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).