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

C20H28O8S — CID 152826961

IUPAC3-[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
SMILESCC(C(=O)O)C(=O)OC(C)(C)C1C2C=CC(S2)C1C(C)(C)OC(=O)C(C)C(=O)O
InChIInChI=1S/C20H28O8S/c1-9(15(21)22)17(25)27-19(3,4)13-11-7-8-12(29-11)14(13)20(5,6)28-18(26)10(2)16(23)24/h7-14H,1-6H3,(H,21,22)(H,23,24)
InChIKeySVGWDIUEZSMCLX-UHFFFAOYSA-N
MW428.50 g/mol
LogP2.36
Rot. Bonds8

About 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

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 (PubChem CID 152826961) has the molecular formula C20H28O8S and a molecular weight of 428.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID152826961
Molecular FormulaC20H28O8S
Molecular Weight428.50 g/mol
Exact Mass428.15
IUPAC Name3-[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
SMILESCC(C(=O)O)C(=O)OC(C)(C)C1C2C=CC(S2)C1C(C)(C)OC(=O)C(C)C(=O)O
InChIInChI=1S/C20H28O8S/c1-9(15(21)22)17(25)27-19(3,4)13-11-7-8-12(29-11)14(13)20(5,6)28-18(26)10(2)16(23)24/h7-14H,1-6H3,(H,21,22)(H,23,24)
InChIKeySVGWDIUEZSMCLX-UHFFFAOYSA-N
XLogP2.36
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C(=O)O)C(=O)OC(C)(C)C1C2C=CC(S2)C1C(C)(C)OC(=O)C(C)C(=O)O.
What is the InChIKey of 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?
The InChIKey is SVGWDIUEZSMCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O8S/c1-9(15(21)22)17(25)27-19(3,4)13-11-7-8-12(29-11)14(13)20(5,6)28-18(26)10(2)16(23)24/h7-14H,1-6H3,(H,21,22)(H,23,24).
What are the key properties of 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?
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 has a molecular weight of 428.50 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 152826961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).