[2-[(3-methylidene-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate

C13H16O7S — CID 88578103

IUPAC[2-[(3-methylidene-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OC1C(=C)CC2CC1OS2(=O)=O
InChIInChI=1S/C13H16O7S/c1-7(2)13(15)18-6-11(14)19-12-8(3)4-9-5-10(12)20-21(9,16)17/h9-10,12H,1,3-6H2,2H3
InChIKeySRERPLJZSRVXPV-UHFFFAOYSA-N
MW316.33 g/mol
LogP0.46
Rot. Bonds4

About [2-[(3-methylidene-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate

[2-[(3-methylidene-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate (PubChem CID 88578103) has the molecular formula C13H16O7S and a molecular weight of 316.33 g/mol. Its IUPAC name is [2-[(3-methylidene-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[(3-methylidene-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
PubChem CID88578103
Molecular FormulaC13H16O7S
Molecular Weight316.33 g/mol
Exact Mass316.06
IUPAC Name[2-[(3-methylidene-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OC1C(=C)CC2CC1OS2(=O)=O
InChIInChI=1S/C13H16O7S/c1-7(2)13(15)18-6-11(14)19-12-8(3)4-9-5-10(12)20-21(9,16)17/h9-10,12H,1,3-6H2,2H3
InChIKeySRERPLJZSRVXPV-UHFFFAOYSA-N
XLogP0.46
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(4,6-dimethyl-2-oxooxan-3-yl)oxy-2-oxoethyl] 2-methylprop-2-enoate
CID 141250973
[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-(5-methyl-2-oxooxan-3-yl)oxy-2-oxoethyl] 2-methylprop-2-enoate
CID 68793673
(2-methoxy-2-oxoethyl) 2-methylprop-2-enoate
CID 22289237
[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
[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
5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)acetic acid
CID 161499516
[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
CID 59623246
[2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-oxoethyl] 2-methylprop-2-enoate
CID 87168536
[2-oxo-2-[(3-oxo-2-oxabicyclo[4.3.1]decan-9-yl)oxy]ethyl] 2-methylprop-2-enoate
CID 166570806
[2-[2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 58663419
[2-[[(2R,6S)-6-methyl-1,4-oxathian-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 129390363

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methylidene-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate?
The IUPAC name of [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) is [2-[(3-methylidene-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[(3-methylidene-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[(3-methylidene-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(=O)OC1C(=C)CC2CC1OS2(=O)=O.
What is the InChIKey of [2-[(3-methylidene-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate?
The InChIKey is SRERPLJZSRVXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O7S/c1-7(2)13(15)18-6-11(14)19-12-8(3)4-9-5-10(12)20-21(9,16)17/h9-10,12H,1,3-6H2,2H3.
What are the key properties of [2-[(3-methylidene-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate?
[2-[(3-methylidene-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate has a molecular weight of 316.33 g/mol, XLogP of 0.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methylidene-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 88578103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).