[2-[(6-methyl-5-sulfinooxy-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate

C13H18O8S — CID 129190027

IUPAC[2-[(6-methyl-5-sulfinooxy-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OC1CC2OC1C(C)C2OS(=O)O
InChIInChI=1S/C13H18O8S/c1-6(2)13(15)18-5-10(14)19-8-4-9-12(21-22(16)17)7(3)11(8)20-9/h7-9,11-12H,1,4-5H2,2-3H3,(H,16,17)
InChIKeyODKHJOGDPGKUDE-UHFFFAOYSA-N
MW334.35 g/mol
LogP0.35
Rot. Bonds6

About [2-[(6-methyl-5-sulfinooxy-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate

[2-[(6-methyl-5-sulfinooxy-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate (PubChem CID 129190027) has the molecular formula C13H18O8S and a molecular weight of 334.35 g/mol. Its IUPAC name is [2-[(6-methyl-5-sulfinooxy-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[(6-methyl-5-sulfinooxy-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
PubChem CID129190027
Molecular FormulaC13H18O8S
Molecular Weight334.35 g/mol
Exact Mass334.07
IUPAC Name[2-[(6-methyl-5-sulfinooxy-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OC1CC2OC1C(C)C2OS(=O)O
InChIInChI=1S/C13H18O8S/c1-6(2)13(15)18-5-10(14)19-8-4-9-12(21-22(16)17)7(3)11(8)20-9/h7-9,11-12H,1,4-5H2,2-3H3,(H,16,17)
InChIKeyODKHJOGDPGKUDE-UHFFFAOYSA-N
XLogP0.35
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[(6-methyl-5-sulfinooxy-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

[2-(5-methyl-2-oxooxan-3-yl)oxy-2-oxoethyl] 2-methylprop-2-enoate
CID 68793673
[2-[[(2R,6S)-6-methyl-1,4-oxathian-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 129390363
[2-[(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 59623074
[2-(4,6-dimethyl-2-oxooxan-3-yl)oxy-2-oxoethyl] 2-methylprop-2-enoate
CID 141250973
[2-oxo-2-[(3-oxo-2-oxabicyclo[4.3.1]decan-9-yl)oxy]ethyl] 2-methylprop-2-enoate
CID 166570806
[2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-oxoethyl] 2-methylprop-2-enoate
CID 87168536
[2-[(3-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 59623366
(2-methoxy-2-oxoethyl) 2-methylprop-2-enoate
CID 22289237
[2-[2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 58663419
[2-[(6-cyano-5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 146753924
[2-[[(8S)-6-cyano-8-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 155276478
[2-[(3-methylidene-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 88578103

Frequently Asked Questions

What is the IUPAC name of [2-[(6-methyl-5-sulfinooxy-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[(6-methyl-5-sulfinooxy-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate (CID 129190027) is [2-[(6-methyl-5-sulfinooxy-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[(6-methyl-5-sulfinooxy-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[(6-methyl-5-sulfinooxy-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(=O)OC1CC2OC1C(C)C2OS(=O)O.
What is the InChIKey of [2-[(6-methyl-5-sulfinooxy-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate?
The InChIKey is ODKHJOGDPGKUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O8S/c1-6(2)13(15)18-5-10(14)19-8-4-9-12(21-22(16)17)7(3)11(8)20-9/h7-9,11-12H,1,4-5H2,2-3H3,(H,16,17).
What are the key properties of [2-[(6-methyl-5-sulfinooxy-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate?
[2-[(6-methyl-5-sulfinooxy-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate has a molecular weight of 334.35 g/mol, XLogP of 0.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-methyl-5-sulfinooxy-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 129190027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).