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

C15H21NO6S — CID 59623413

IUPAC(8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate
SMILESC=C(C)C(=O)NCC(=O)OC1C2OS(=O)(=O)C3CC1C(C)(C)C23
InChIInChI=1S/C15H21NO6S/c1-7(2)14(18)16-6-10(17)21-12-8-5-9-11(15(8,3)4)13(12)22-23(9,19)20/h8-9,11-13H,1,5-6H2,2-4H3,(H,16,18)
InChIKeyTYLKICNDCQQEDE-UHFFFAOYSA-N
MW343.40 g/mol
LogP0.36
Rot. Bonds4

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

(8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate (PubChem CID 59623413) has the molecular formula C15H21NO6S and a molecular weight of 343.40 g/mol. Its IUPAC name is (8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate.

Molecular Properties

Compound Name(8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate
PubChem CID59623413
Molecular FormulaC15H21NO6S
Molecular Weight343.40 g/mol
Exact Mass343.11
IUPAC Name(8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate
SMILESC=C(C)C(=O)NCC(=O)OC1C2OS(=O)(=O)C3CC1C(C)(C)C23
InChIInChI=1S/C15H21NO6S/c1-7(2)14(18)16-6-10(17)21-12-8-5-9-11(15(8,3)4)13(12)22-23(9,19)20/h8-9,11-13H,1,5-6H2,2-4H3,(H,16,18)
InChIKeyTYLKICNDCQQEDE-UHFFFAOYSA-N
XLogP0.36
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate?
The IUPAC name of (8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate (CID 59623413) is (8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate.
What is the SMILES notation for (8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate?
The canonical SMILES for (8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate is C=C(C)C(=O)NCC(=O)OC1C2OS(=O)(=O)C3CC1C(C)(C)C23.
What is the InChIKey of (8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate?
The InChIKey is TYLKICNDCQQEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6S/c1-7(2)14(18)16-6-10(17)21-12-8-5-9-11(15(8,3)4)13(12)22-23(9,19)20/h8-9,11-13H,1,5-6H2,2-4H3,(H,16,18).
What are the key properties of (8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate?
(8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate has a molecular weight of 343.40 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate is sourced from PubChem (CID 59623413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).