[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]non-2-en-2-yl)oxy]-2-oxoethyl] prop-2-enoate

C11H10O8S — CID 87280289

IUPAC[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]non-2-en-2-yl)oxy]-2-oxoethyl] prop-2-enoate
SMILESC=CC(=O)OCC(=O)OC1=C2OS(=O)(=O)C3CC1OC23
InChIInChI=1S/C11H10O8S/c1-2-7(12)16-4-8(13)18-9-5-3-6-10(17-5)11(9)19-20(6,14)15/h2,5-6,10H,1,3-4H2
InChIKeyBBESSXSHBVBSEV-UHFFFAOYSA-N
MW302.26 g/mol
LogP-0.63
Rot. Bonds4

About [2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]non-2-en-2-yl)oxy]-2-oxoethyl] prop-2-enoate

[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]non-2-en-2-yl)oxy]-2-oxoethyl] prop-2-enoate (PubChem CID 87280289) has the molecular formula C11H10O8S and a molecular weight of 302.26 g/mol. Its IUPAC name is [2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]non-2-en-2-yl)oxy]-2-oxoethyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]non-2-en-2-yl)oxy]-2-oxoethyl] prop-2-enoate
PubChem CID87280289
Molecular FormulaC11H10O8S
Molecular Weight302.26 g/mol
Exact Mass302.01
IUPAC Name[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]non-2-en-2-yl)oxy]-2-oxoethyl] prop-2-enoate
SMILESC=CC(=O)OCC(=O)OC1=C2OS(=O)(=O)C3CC1OC23
InChIInChI=1S/C11H10O8S/c1-2-7(12)16-4-8(13)18-9-5-3-6-10(17-5)11(9)19-20(6,14)15/h2,5-6,10H,1,3-4H2
InChIKeyBBESSXSHBVBSEV-UHFFFAOYSA-N
XLogP-0.63
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 5-0.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]non-2-en-2-yl)oxy]-2-oxoethyl] prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]non-2-en-2-yl)oxy]-2-oxoethyl] prop-2-enoate?
The IUPAC name of [2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]non-2-en-2-yl)oxy]-2-oxoethyl] prop-2-enoate (CID 87280289) is [2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]non-2-en-2-yl)oxy]-2-oxoethyl] prop-2-enoate.
What is the SMILES notation for [2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]non-2-en-2-yl)oxy]-2-oxoethyl] prop-2-enoate?
The canonical SMILES for [2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]non-2-en-2-yl)oxy]-2-oxoethyl] prop-2-enoate is C=CC(=O)OCC(=O)OC1=C2OS(=O)(=O)C3CC1OC23.
What is the InChIKey of [2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]non-2-en-2-yl)oxy]-2-oxoethyl] prop-2-enoate?
The InChIKey is BBESSXSHBVBSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O8S/c1-2-7(12)16-4-8(13)18-9-5-3-6-10(17-5)11(9)19-20(6,14)15/h2,5-6,10H,1,3-4H2.
What are the key properties of [2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]non-2-en-2-yl)oxy]-2-oxoethyl] prop-2-enoate?
[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]non-2-en-2-yl)oxy]-2-oxoethyl] prop-2-enoate has a molecular weight of 302.26 g/mol, XLogP of -0.63, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]non-2-en-2-yl)oxy]-2-oxoethyl] prop-2-enoate is sourced from PubChem (CID 87280289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).