methyl 5,5-dioxo-2-prop-2-enoyloxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate

C12H14O7S — CID 58165619

IUPACmethyl 5,5-dioxo-2-prop-2-enoyloxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESC=CC(=O)OC1C2CC3C1OS(=O)(=O)C3C2C(=O)OC
InChIInChI=1S/C12H14O7S/c1-3-7(13)18-9-5-4-6-10(9)19-20(15,16)11(6)8(5)12(14)17-2/h3,5-6,8-11H,1,4H2,2H3
InChIKeyKEGQJRKJIREYJH-UHFFFAOYSA-N
MW302.30 g/mol
LogP-0.38
Rot. Bonds3

About methyl 5,5-dioxo-2-prop-2-enoyloxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate

methyl 5,5-dioxo-2-prop-2-enoyloxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 58165619) has the molecular formula C12H14O7S and a molecular weight of 302.30 g/mol. Its IUPAC name is methyl 5,5-dioxo-2-prop-2-enoyloxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Namemethyl 5,5-dioxo-2-prop-2-enoyloxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID58165619
Molecular FormulaC12H14O7S
Molecular Weight302.30 g/mol
Exact Mass302.05
IUPAC Namemethyl 5,5-dioxo-2-prop-2-enoyloxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESC=CC(=O)OC1C2CC3C1OS(=O)(=O)C3C2C(=O)OC
InChIInChI=1S/C12H14O7S/c1-3-7(13)18-9-5-4-6-10(9)19-20(15,16)11(6)8(5)12(14)17-2/h3,5-6,8-11H,1,4H2,2H3
InChIKeyKEGQJRKJIREYJH-UHFFFAOYSA-N
XLogP-0.38
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
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 methyl 5,5-dioxo-2-prop-2-enoyloxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of methyl 5,5-dioxo-2-prop-2-enoyloxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 58165619) is methyl 5,5-dioxo-2-prop-2-enoyloxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for methyl 5,5-dioxo-2-prop-2-enoyloxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for methyl 5,5-dioxo-2-prop-2-enoyloxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate is C=CC(=O)OC1C2CC3C1OS(=O)(=O)C3C2C(=O)OC.
What is the InChIKey of methyl 5,5-dioxo-2-prop-2-enoyloxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is KEGQJRKJIREYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O7S/c1-3-7(13)18-9-5-4-6-10(9)19-20(15,16)11(6)8(5)12(14)17-2/h3,5-6,8-11H,1,4H2,2H3.
What are the key properties of methyl 5,5-dioxo-2-prop-2-enoyloxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate?
methyl 5,5-dioxo-2-prop-2-enoyloxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 302.30 g/mol, XLogP of -0.38, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5-dioxo-2-prop-2-enoyloxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 58165619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).