(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(thian-1-ium-1-yl)phenoxy]acetate

C21H25O5S+ — CID 89057962

IUPAC(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(thian-1-ium-1-yl)phenoxy]acetate
SMILESO=C(COc1ccc([S+]2CCCCC2)cc1)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C21H25O5S/c22-18(25-19-13-10-16-17(11-13)21(23)26-20(16)19)12-24-14-4-6-15(7-5-14)27-8-2-1-3-9-27/h4-7,13,16-17,19-20H,1-3,8-12H2/q+1
InChIKeyPHSRJMCIRVMQPZ-UHFFFAOYSA-N
MW389.49 g/mol
LogP2.72
Rot. Bonds5

About (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(thian-1-ium-1-yl)phenoxy]acetate

(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(thian-1-ium-1-yl)phenoxy]acetate (PubChem CID 89057962) has the molecular formula C21H25O5S+ and a molecular weight of 389.49 g/mol. Its IUPAC name is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(thian-1-ium-1-yl)phenoxy]acetate.

Molecular Properties

Compound Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(thian-1-ium-1-yl)phenoxy]acetate
PubChem CID89057962
Molecular FormulaC21H25O5S+
Molecular Weight389.49 g/mol
Exact Mass389.14
IUPAC Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(thian-1-ium-1-yl)phenoxy]acetate
SMILESO=C(COc1ccc([S+]2CCCCC2)cc1)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C21H25O5S/c22-18(25-19-13-10-16-17(11-13)21(23)26-20(16)19)12-24-14-4-6-15(7-5-14)27-8-2-1-3-9-27/h4-7,13,16-17,19-20H,1-3,8-12H2/q+1
InChIKeyPHSRJMCIRVMQPZ-UHFFFAOYSA-N
XLogP2.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(thian-1-ium-1-yl)phenoxy]acetate?
The IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(thian-1-ium-1-yl)phenoxy]acetate (CID 89057962) is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(thian-1-ium-1-yl)phenoxy]acetate.
What is the SMILES notation for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(thian-1-ium-1-yl)phenoxy]acetate?
The canonical SMILES for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(thian-1-ium-1-yl)phenoxy]acetate is O=C(COc1ccc([S+]2CCCCC2)cc1)OC1C2CC3C(=O)OC1C3C2.
What is the InChIKey of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(thian-1-ium-1-yl)phenoxy]acetate?
The InChIKey is PHSRJMCIRVMQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25O5S/c22-18(25-19-13-10-16-17(11-13)21(23)26-20(16)19)12-24-14-4-6-15(7-5-14)27-8-2-1-3-9-27/h4-7,13,16-17,19-20H,1-3,8-12H2/q+1.
What are the key properties of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(thian-1-ium-1-yl)phenoxy]acetate?
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(thian-1-ium-1-yl)phenoxy]acetate has a molecular weight of 389.49 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(thian-1-ium-1-yl)phenoxy]acetate is sourced from PubChem (CID 89057962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).