(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-prop-2-enoyloxypropanoate

C12H14O8S — CID 58264920

IUPAC(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-prop-2-enoyloxypropanoate
SMILESC=CC(=O)OC(C)C(=O)OC1C2CC3C(O2)C1OS3(=O)=O
InChIInChI=1S/C12H14O8S/c1-3-8(13)17-5(2)12(14)19-9-6-4-7-10(18-6)11(9)20-21(7,15)16/h3,5-7,9-11H,1,4H2,2H3
InChIKeyJRWCZYLVNITJBS-UHFFFAOYSA-N
MW318.30 g/mol
LogP-0.72
Rot. Bonds4

About (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-prop-2-enoyloxypropanoate

(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-prop-2-enoyloxypropanoate (PubChem CID 58264920) has the molecular formula C12H14O8S and a molecular weight of 318.30 g/mol. Its IUPAC name is (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-prop-2-enoyloxypropanoate.

Molecular Properties

Compound Name(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-prop-2-enoyloxypropanoate
PubChem CID58264920
Molecular FormulaC12H14O8S
Molecular Weight318.30 g/mol
Exact Mass318.04
IUPAC Name(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-prop-2-enoyloxypropanoate
SMILESC=CC(=O)OC(C)C(=O)OC1C2CC3C(O2)C1OS3(=O)=O
InChIInChI=1S/C12H14O8S/c1-3-8(13)17-5(2)12(14)19-9-6-4-7-10(18-6)11(9)20-21(7,15)16/h3,5-7,9-11H,1,4H2,2H3
InChIKeyJRWCZYLVNITJBS-UHFFFAOYSA-N
XLogP-0.72
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 5-0.72
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'}

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Launch Full Analysis

Related Compounds

3-amino-4-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutane-1-sulfonate
CID 140645606
(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate
CID 59623291
2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 88566773
[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylbutanoate
CID 159584098
(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) prop-2-enoate
CID 58165583
(2-methyl-2-adamantyl) 2-prop-2-enoyloxypropanoate
CID 69442328
1-(1-methylpyrrolidin-2-yl)ethyl prop-2-enoate
CID 175306856
[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
[diacetyloxy(methyl)silyl] 2-prop-2-enoyloxypropanoate
CID 151148002
3,4-dimethylpent-3-en-2-yl prop-2-enoate
CID 175606841
1-(2,4-difluorooxetan-3-yl)ethyl prop-2-enoate
CID 175032456
2-bromoethyl 2-prop-2-enoyloxypropanoate
CID 121344446

Frequently Asked Questions

What is the IUPAC name of (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-prop-2-enoyloxypropanoate?
The IUPAC name of (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-prop-2-enoyloxypropanoate (CID 58264920) is (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-prop-2-enoyloxypropanoate.
What is the SMILES notation for (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-prop-2-enoyloxypropanoate?
The canonical SMILES for (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-prop-2-enoyloxypropanoate is C=CC(=O)OC(C)C(=O)OC1C2CC3C(O2)C1OS3(=O)=O.
What is the InChIKey of (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-prop-2-enoyloxypropanoate?
The InChIKey is JRWCZYLVNITJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O8S/c1-3-8(13)17-5(2)12(14)19-9-6-4-7-10(18-6)11(9)20-21(7,15)16/h3,5-7,9-11H,1,4H2,2H3.
What are the key properties of (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-prop-2-enoyloxypropanoate?
(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-prop-2-enoyloxypropanoate has a molecular weight of 318.30 g/mol, XLogP of -0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-prop-2-enoyloxypropanoate is sourced from PubChem (CID 58264920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).