(1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-prop-2-enoylsulfanylacetate

C16H22O6S2 — CID 88591482

IUPAC(1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-prop-2-enoylsulfanylacetate
SMILESC=CC(=O)SCC(=O)OC1(C)C2(C)CC3C(C2C)C1(C)OS3(=O)=O
InChIInChI=1S/C16H22O6S2/c1-6-12(18)23-8-11(17)21-16(5)14(3)7-10-13(9(14)2)15(16,4)22-24(10,19)20/h6,9-10,13H,1,7-8H2,2-5H3
InChIKeyUVOSGYYAWFKFAV-UHFFFAOYSA-N
MW374.48 g/mol
LogP1.90
Rot. Bonds4

About (1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-prop-2-enoylsulfanylacetate

(1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-prop-2-enoylsulfanylacetate (PubChem CID 88591482) has the molecular formula C16H22O6S2 and a molecular weight of 374.48 g/mol. Its IUPAC name is (1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-prop-2-enoylsulfanylacetate.

Molecular Properties

Compound Name(1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-prop-2-enoylsulfanylacetate
PubChem CID88591482
Molecular FormulaC16H22O6S2
Molecular Weight374.48 g/mol
Exact Mass374.09
IUPAC Name(1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-prop-2-enoylsulfanylacetate
SMILESC=CC(=O)SCC(=O)OC1(C)C2(C)CC3C(C2C)C1(C)OS3(=O)=O
InChIInChI=1S/C16H22O6S2/c1-6-12(18)23-8-11(17)21-16(5)14(3)7-10-13(9(14)2)15(16,4)22-24(10,19)20/h6,9-10,13H,1,7-8H2,2-5H3
InChIKeyUVOSGYYAWFKFAV-UHFFFAOYSA-N
XLogP1.90
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 51.90
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59623186
(1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59623187
(2,3-dimethyloxetan-2-yl)methyl prop-2-enoate
CID 174904859
bis(2,2,6,6-tetramethyl-1-prop-2-enoylpiperidin-4-yl) propanedioate
CID 141308414
[(1S)-10-ethyl-1,2,3-trimethyl-5-oxo-4-oxatricyclo[6.2.1.03,9]undecan-2-yl] 2-(2-oxobut-3-enoxy)acetate
CID 163603785
[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
(1-amino-2,2,4,6,6-pentamethylpiperidin-3-yl) prop-2-enoate
CID 150731669
(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) prop-2-enoate
CID 58165583
(2,2,6-trimethylpiperidin-4-yl) prop-2-enoate
CID 144639404
[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
S-[[5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methyl] prop-2-enethioate
CID 22899089
S-[[5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methyl] propanethioate
CID 54127542

Frequently Asked Questions

What is the IUPAC name of (1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-prop-2-enoylsulfanylacetate?
The IUPAC name of (1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-prop-2-enoylsulfanylacetate (CID 88591482) is (1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-prop-2-enoylsulfanylacetate.
What is the SMILES notation for (1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-prop-2-enoylsulfanylacetate?
The canonical SMILES for (1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-prop-2-enoylsulfanylacetate is C=CC(=O)SCC(=O)OC1(C)C2(C)CC3C(C2C)C1(C)OS3(=O)=O.
What is the InChIKey of (1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-prop-2-enoylsulfanylacetate?
The InChIKey is UVOSGYYAWFKFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6S2/c1-6-12(18)23-8-11(17)21-16(5)14(3)7-10-13(9(14)2)15(16,4)22-24(10,19)20/h6,9-10,13H,1,7-8H2,2-5H3.
What are the key properties of (1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-prop-2-enoylsulfanylacetate?
(1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-prop-2-enoylsulfanylacetate has a molecular weight of 374.48 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-prop-2-enoylsulfanylacetate is sourced from PubChem (CID 88591482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).