2,2-dimethyl-3-oxo-3-[2-(10-thiatricyclo[5.2.1.02,6]decan-8-yl)propan-2-yloxy]propanoic acid

C17H26O4S — CID 170442922

IUPAC2,2-dimethyl-3-oxo-3-[2-(10-thiatricyclo[5.2.1.02,6]decan-8-yl)propan-2-yloxy]propanoic acid
SMILESCC(C)(C(=O)O)C(=O)OC(C)(C)C1CC2SC1C1CCCC21
InChIInChI=1S/C17H26O4S/c1-16(2,14(18)19)15(20)21-17(3,4)11-8-12-9-6-5-7-10(9)13(11)22-12/h9-13H,5-8H2,1-4H3,(H,18,19)
InChIKeyHJMMVBBGTAEGBI-UHFFFAOYSA-N
MW326.46 g/mol
LogP3.34
Rot. Bonds4

About 2,2-dimethyl-3-oxo-3-[2-(10-thiatricyclo[5.2.1.02,6]decan-8-yl)propan-2-yloxy]propanoic acid

2,2-dimethyl-3-oxo-3-[2-(10-thiatricyclo[5.2.1.02,6]decan-8-yl)propan-2-yloxy]propanoic acid (PubChem CID 170442922) has the molecular formula C17H26O4S and a molecular weight of 326.46 g/mol. Its IUPAC name is 2,2-dimethyl-3-oxo-3-[2-(10-thiatricyclo[5.2.1.02,6]decan-8-yl)propan-2-yloxy]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-oxo-3-[2-(10-thiatricyclo[5.2.1.02,6]decan-8-yl)propan-2-yloxy]propanoic acid
PubChem CID170442922
Molecular FormulaC17H26O4S
Molecular Weight326.46 g/mol
Exact Mass326.16
IUPAC Name2,2-dimethyl-3-oxo-3-[2-(10-thiatricyclo[5.2.1.02,6]decan-8-yl)propan-2-yloxy]propanoic acid
SMILESCC(C)(C(=O)O)C(=O)OC(C)(C)C1CC2SC1C1CCCC21
InChIInChI=1S/C17H26O4S/c1-16(2,14(18)19)15(20)21-17(3,4)11-8-12-9-6-5-7-10(9)13(11)22-12/h9-13H,5-8H2,1-4H3,(H,18,19)
InChIKeyHJMMVBBGTAEGBI-UHFFFAOYSA-N
XLogP3.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-oxo-3-[2-(10-thiatricyclo[5.2.1.02,6]decan-8-yl)propan-2-yloxy]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-oxo-3-[2-(10-thiatricyclo[5.2.1.02,6]decan-8-yl)propan-2-yloxy]propanoic acid (CID 170442922) is 2,2-dimethyl-3-oxo-3-[2-(10-thiatricyclo[5.2.1.02,6]decan-8-yl)propan-2-yloxy]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-oxo-3-[2-(10-thiatricyclo[5.2.1.02,6]decan-8-yl)propan-2-yloxy]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-oxo-3-[2-(10-thiatricyclo[5.2.1.02,6]decan-8-yl)propan-2-yloxy]propanoic acid is CC(C)(C(=O)O)C(=O)OC(C)(C)C1CC2SC1C1CCCC21.
What is the InChIKey of 2,2-dimethyl-3-oxo-3-[2-(10-thiatricyclo[5.2.1.02,6]decan-8-yl)propan-2-yloxy]propanoic acid?
The InChIKey is HJMMVBBGTAEGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4S/c1-16(2,14(18)19)15(20)21-17(3,4)11-8-12-9-6-5-7-10(9)13(11)22-12/h9-13H,5-8H2,1-4H3,(H,18,19).
What are the key properties of 2,2-dimethyl-3-oxo-3-[2-(10-thiatricyclo[5.2.1.02,6]decan-8-yl)propan-2-yloxy]propanoic acid?
2,2-dimethyl-3-oxo-3-[2-(10-thiatricyclo[5.2.1.02,6]decan-8-yl)propan-2-yloxy]propanoic acid has a molecular weight of 326.46 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-oxo-3-[2-(10-thiatricyclo[5.2.1.02,6]decan-8-yl)propan-2-yloxy]propanoic acid is sourced from PubChem (CID 170442922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).