3-[1-[3-(1-acetyloxycyclopentyl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]cyclopentyl]oxy-3-oxopropanoic acid

C21H28O6S — CID 156682371

IUPAC3-[1-[3-(1-acetyloxycyclopentyl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]cyclopentyl]oxy-3-oxopropanoic acid
SMILESCC(=O)OC1(C2C3C=CC(S3)C2C2(OC(=O)CC(=O)O)CCCC2)CCCC1
InChIInChI=1S/C21H28O6S/c1-13(22)26-20(8-2-3-9-20)18-14-6-7-15(28-14)19(18)21(10-4-5-11-21)27-17(25)12-16(23)24/h6-7,14-15,18-19H,2-5,8-12H2,1H3,(H,23,24)
InChIKeyAFCNVZDERLSAEK-UHFFFAOYSA-N
MW408.52 g/mol
LogP3.48
Rot. Bonds6

About 3-[1-[3-(1-acetyloxycyclopentyl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]cyclopentyl]oxy-3-oxopropanoic acid

3-[1-[3-(1-acetyloxycyclopentyl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]cyclopentyl]oxy-3-oxopropanoic acid (PubChem CID 156682371) has the molecular formula C21H28O6S and a molecular weight of 408.52 g/mol. Its IUPAC name is 3-[1-[3-(1-acetyloxycyclopentyl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]cyclopentyl]oxy-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[1-[3-(1-acetyloxycyclopentyl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]cyclopentyl]oxy-3-oxopropanoic acid
PubChem CID156682371
Molecular FormulaC21H28O6S
Molecular Weight408.52 g/mol
Exact Mass408.16
IUPAC Name3-[1-[3-(1-acetyloxycyclopentyl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]cyclopentyl]oxy-3-oxopropanoic acid
SMILESCC(=O)OC1(C2C3C=CC(S3)C2C2(OC(=O)CC(=O)O)CCCC2)CCCC1
InChIInChI=1S/C21H28O6S/c1-13(22)26-20(8-2-3-9-20)18-14-6-7-15(28-14)19(18)21(10-4-5-11-21)27-17(25)12-16(23)24/h6-7,14-15,18-19H,2-5,8-12H2,1H3,(H,23,24)
InChIKeyAFCNVZDERLSAEK-UHFFFAOYSA-N
XLogP3.48
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 53.48
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

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-[1-[6-[1-(2-Carboxyacetyl)oxy-3-[3-(2-carboxyacetyl)oxy-3-[3-[3-(2-carboxyacetyl)oxypentan-3-yl]-7-thiabicyclo[2.2.1]hept-5-en-2-yl]pentyl]cyclopentyl]cyclohex-3-en-1-yl]cyclopentyl]oxy-3-oxopropanoic acid
CID 156369025
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-[2-[3-(2-Acetyloxypropan-2-yl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]propan-2-yloxy]-3-oxopropanoic acid
CID 156682381
2,2-Dimethyl-3-[2-[3-[2-(2-methylpropanoyloxy)propan-2-yl]-7-thiabicyclo[2.2.1]hept-5-en-2-yl]propan-2-yloxy]-3-oxopropanoic acid
CID 156682399

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(1-acetyloxycyclopentyl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]cyclopentyl]oxy-3-oxopropanoic acid?
The IUPAC name of 3-[1-[3-(1-acetyloxycyclopentyl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]cyclopentyl]oxy-3-oxopropanoic acid (CID 156682371) is 3-[1-[3-(1-acetyloxycyclopentyl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]cyclopentyl]oxy-3-oxopropanoic acid.
What is the SMILES notation for 3-[1-[3-(1-acetyloxycyclopentyl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]cyclopentyl]oxy-3-oxopropanoic acid?
The canonical SMILES for 3-[1-[3-(1-acetyloxycyclopentyl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]cyclopentyl]oxy-3-oxopropanoic acid is CC(=O)OC1(C2C3C=CC(S3)C2C2(OC(=O)CC(=O)O)CCCC2)CCCC1.
What is the InChIKey of 3-[1-[3-(1-acetyloxycyclopentyl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]cyclopentyl]oxy-3-oxopropanoic acid?
The InChIKey is AFCNVZDERLSAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O6S/c1-13(22)26-20(8-2-3-9-20)18-14-6-7-15(28-14)19(18)21(10-4-5-11-21)27-17(25)12-16(23)24/h6-7,14-15,18-19H,2-5,8-12H2,1H3,(H,23,24).
What are the key properties of 3-[1-[3-(1-acetyloxycyclopentyl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]cyclopentyl]oxy-3-oxopropanoic acid?
3-[1-[3-(1-acetyloxycyclopentyl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]cyclopentyl]oxy-3-oxopropanoic acid has a molecular weight of 408.52 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(1-acetyloxycyclopentyl)-7-thiabicyclo[2.2.1]hept-5-en-2-yl]cyclopentyl]oxy-3-oxopropanoic acid is sourced from PubChem (CID 156682371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).