2-[(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]prop-2-enyl prop-2-enoate

C15H20O7S — CID 118068734

IUPAC2-[(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]prop-2-enyl prop-2-enoate
SMILESC=CC(=O)OCC(=C)OC1C2C3OC1(C)C(C)C3(C)OS2(=O)=O
InChIInChI=1S/C15H20O7S/c1-6-10(16)19-7-8(2)20-12-11-13-15(5,22-23(11,17)18)9(3)14(12,4)21-13/h6,9,11-13H,1-2,7H2,3-5H3
InChIKeyFPEGARAYHJMUNI-UHFFFAOYSA-N
MW344.39 g/mol
LogP0.91
Rot. Bonds5

About 2-[(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]prop-2-enyl prop-2-enoate

2-[(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]prop-2-enyl prop-2-enoate (PubChem CID 118068734) has the molecular formula C15H20O7S and a molecular weight of 344.39 g/mol. Its IUPAC name is 2-[(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]prop-2-enyl prop-2-enoate.

Molecular Properties

Compound Name2-[(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]prop-2-enyl prop-2-enoate
PubChem CID118068734
Molecular FormulaC15H20O7S
Molecular Weight344.39 g/mol
Exact Mass344.09
IUPAC Name2-[(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]prop-2-enyl prop-2-enoate
SMILESC=CC(=O)OCC(=C)OC1C2C3OC1(C)C(C)C3(C)OS2(=O)=O
InChIInChI=1S/C15H20O7S/c1-6-10(16)19-7-8(2)20-12-11-13-15(5,22-23(11,17)18)9(3)14(12,4)21-13/h6,9,11-13H,1-2,7H2,3-5H3
InChIKeyFPEGARAYHJMUNI-UHFFFAOYSA-N
XLogP0.91
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]prop-2-enyl prop-2-enoate with MolForge

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Related Compounds

2-(prop-2-enoyloxymethyl)prop-2-enyl prop-2-enoate
CID 87837964
[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
[2-[[1,7-bis(acetyloxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[1,7-bis(hydroxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[5,5-dioxo-3-(trifluoromethyl)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-2-oxoethyl] prop-2-enoate;[2-[(1-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(7-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-oxo-2-[(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]ethyl] 2-methylprop-2-enoate
CID 158739858
methane;2-oxobut-3-enyl prop-2-enoate
CID 161424995
[(E)-2-oxopent-3-enyl] prop-2-enoate
CID 141312744
(2,3-dimethyloxetan-2-yl)methyl prop-2-enoate
CID 174904859
2-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate
CID 135010935
(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(1-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(7-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate
CID 159033018
(1-amino-2,2,4,6,6-pentamethylpiperidin-3-yl) prop-2-enoate
CID 150731669
[2-[4-methyl-1-(4-methylcyclohexyl)cyclohexyl]-2-oxoethyl] prop-2-enoate
CID 89253620
[2-[(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] prop-2-enoate
CID 59623279
[2-oxo-2-[(3,3,6-trimethyl-4-oxo-2,3a,6,6a-tetrahydrofuro[3,4-b]furan-2-yl)oxy]ethyl] prop-2-enoate
CID 89132886

Frequently Asked Questions

What is the IUPAC name of 2-[(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]prop-2-enyl prop-2-enoate?
The IUPAC name of 2-[(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]prop-2-enyl prop-2-enoate (CID 118068734) is 2-[(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]prop-2-enyl prop-2-enoate.
What is the SMILES notation for 2-[(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]prop-2-enyl prop-2-enoate?
The canonical SMILES for 2-[(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]prop-2-enyl prop-2-enoate is C=CC(=O)OCC(=C)OC1C2C3OC1(C)C(C)C3(C)OS2(=O)=O.
What is the InChIKey of 2-[(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]prop-2-enyl prop-2-enoate?
The InChIKey is FPEGARAYHJMUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O7S/c1-6-10(16)19-7-8(2)20-12-11-13-15(5,22-23(11,17)18)9(3)14(12,4)21-13/h6,9,11-13H,1-2,7H2,3-5H3.
What are the key properties of 2-[(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]prop-2-enyl prop-2-enoate?
2-[(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]prop-2-enyl prop-2-enoate has a molecular weight of 344.39 g/mol, XLogP of 0.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]prop-2-enyl prop-2-enoate is sourced from PubChem (CID 118068734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).