(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate

C12H15NO7S — CID 59623291

IUPAC(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate
SMILESC=C(C)C(=O)NCC(=O)OC1C2CC3C(O2)C1OS3(=O)=O
InChIInChI=1S/C12H15NO7S/c1-5(2)12(15)13-4-8(14)19-9-6-3-7-10(18-6)11(9)20-21(7,16)17/h6-7,9-11H,1,3-4H2,2H3,(H,13,15)
InChIKeyIMMFPHWKBBTKQE-UHFFFAOYSA-N
MW317.32 g/mol
LogP-1.14
Rot. Bonds4

About (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate

(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate (PubChem CID 59623291) has the molecular formula C12H15NO7S and a molecular weight of 317.32 g/mol. Its IUPAC name is (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate.

Molecular Properties

Compound Name(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate
PubChem CID59623291
Molecular FormulaC12H15NO7S
Molecular Weight317.32 g/mol
Exact Mass317.06
IUPAC Name(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate
SMILESC=C(C)C(=O)NCC(=O)OC1C2CC3C(O2)C1OS3(=O)=O
InChIInChI=1S/C12H15NO7S/c1-5(2)12(15)13-4-8(14)19-9-6-3-7-10(18-6)11(9)20-21(7,16)17/h6-7,9-11H,1,3-4H2,2H3,(H,13,15)
InChIKeyIMMFPHWKBBTKQE-UHFFFAOYSA-N
XLogP-1.14
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 5-1.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate?
The IUPAC name of (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate (CID 59623291) is (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate.
What is the SMILES notation for (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate?
The canonical SMILES for (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate is C=C(C)C(=O)NCC(=O)OC1C2CC3C(O2)C1OS3(=O)=O.
What is the InChIKey of (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate?
The InChIKey is IMMFPHWKBBTKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO7S/c1-5(2)12(15)13-4-8(14)19-9-6-3-7-10(18-6)11(9)20-21(7,16)17/h6-7,9-11H,1,3-4H2,2H3,(H,13,15).
What are the key properties of (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate?
(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate has a molecular weight of 317.32 g/mol, XLogP of -1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate is sourced from PubChem (CID 59623291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).