(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) prop-2-enoate

C11H14O5S — CID 58165583

IUPAC(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC1C2OS(=O)(=O)C3CC1(C)CC23
InChIInChI=1S/C11H14O5S/c1-3-8(12)15-10-9-6-4-11(10,2)5-7(6)17(13,14)16-9/h3,6-7,9-10H,1,4-5H2,2H3
InChIKeyIJTZAMBGUWQXTP-UHFFFAOYSA-N
MW258.30 g/mol
LogP0.61
Rot. Bonds2

About (1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) prop-2-enoate

(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) prop-2-enoate (PubChem CID 58165583) has the molecular formula C11H14O5S and a molecular weight of 258.30 g/mol. Its IUPAC name is (1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) prop-2-enoate.

Molecular Properties

Compound Name(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) prop-2-enoate
PubChem CID58165583
Molecular FormulaC11H14O5S
Molecular Weight258.30 g/mol
Exact Mass258.06
IUPAC Name(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC1C2OS(=O)(=O)C3CC1(C)CC23
InChIInChI=1S/C11H14O5S/c1-3-8(12)15-10-9-6-4-11(10,2)5-7(6)17(13,14)16-9/h3,6-7,9-10H,1,4-5H2,2H3
InChIKeyIJTZAMBGUWQXTP-UHFFFAOYSA-N
XLogP0.61
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) prop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 59623439
(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59623349
1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-amine
CID 149256899
methyl 5,5-dioxo-2-prop-2-enoyloxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58165619
(1-methyl-8-prop-2-enoyloxy-4-tricyclo[5.2.1.02,6]decanyl) prop-2-enoate
CID 90988559
(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59623444
(1-amino-2,2,4,6,6-pentamethylpiperidin-3-yl) prop-2-enoate
CID 150731669
(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-prop-2-enoyloxypropanoate
CID 58264920
(2,2,6-trimethylpiperidin-4-yl) prop-2-enoate
CID 144639404
(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) prop-2-enoate
CID 123593678
[2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] prop-2-enoate
CID 59623140
CID 159294157
CID 159294157

Frequently Asked Questions

What is the IUPAC name of (1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) prop-2-enoate?
The IUPAC name of (1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) prop-2-enoate (CID 58165583) is (1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) prop-2-enoate.
What is the SMILES notation for (1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) prop-2-enoate?
The canonical SMILES for (1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) prop-2-enoate is C=CC(=O)OC1C2OS(=O)(=O)C3CC1(C)CC23.
What is the InChIKey of (1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) prop-2-enoate?
The InChIKey is IJTZAMBGUWQXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5S/c1-3-8(12)15-10-9-6-4-11(10,2)5-7(6)17(13,14)16-9/h3,6-7,9-10H,1,4-5H2,2H3.
What are the key properties of (1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) prop-2-enoate?
(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) prop-2-enoate has a molecular weight of 258.30 g/mol, XLogP of 0.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) prop-2-enoate is sourced from PubChem (CID 58165583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).