(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nona-1(9),2,6-trien-2-yl) 2-iodo-2-methylbutanoate

C11H9IO6S — CID 129168606

IUPAC(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nona-1(9),2,6-trien-2-yl) 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)Oc1c2c3oc1cc3S(=O)(=O)O2
InChIInChI=1S/C11H9IO6S/c1-3-11(2,12)10(13)17-7-5-4-6-8(16-5)9(7)18-19(6,14)15/h4H,3H2,1-2H3
InChIKeyOSGSQDDXSVVVEX-UHFFFAOYSA-N
MW396.16 g/mol
LogP2.46
Rot. Bonds3

About (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nona-1(9),2,6-trien-2-yl) 2-iodo-2-methylbutanoate

(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nona-1(9),2,6-trien-2-yl) 2-iodo-2-methylbutanoate (PubChem CID 129168606) has the molecular formula C11H9IO6S and a molecular weight of 396.16 g/mol. Its IUPAC name is (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nona-1(9),2,6-trien-2-yl) 2-iodo-2-methylbutanoate.

Molecular Properties

Compound Name(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nona-1(9),2,6-trien-2-yl) 2-iodo-2-methylbutanoate
PubChem CID129168606
Molecular FormulaC11H9IO6S
Molecular Weight396.16 g/mol
Exact Mass395.92
IUPAC Name(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nona-1(9),2,6-trien-2-yl) 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)Oc1c2c3oc1cc3S(=O)(=O)O2
InChIInChI=1S/C11H9IO6S/c1-3-11(2,12)10(13)17-7-5-4-6-8(16-5)9(7)18-19(6,14)15/h4H,3H2,1-2H3
InChIKeyOSGSQDDXSVVVEX-UHFFFAOYSA-N
XLogP2.46
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.16
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[5,6-bis(2-hydroxypropan-2-yl)-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl] 2-iodo-2-methylbutanoate
CID 139357132
(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nona-1(9),2,6-trien-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate
CID 138520071
2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl)oxy]ethyl 2-iodo-2-methylbutanoate
CID 134565417
4-(2-iodo-2-methylbutanoyl)oxybenzoic acid
CID 129121479
1-benzofuran-7-yl 2-iodo-2-methylbutanoate
CID 129168422
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl) butanoate
CID 134224510
2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl)oxy]ethyl 2,2-dimethylpropanoate
CID 130468456
[6-(1-ethoxyethoxy)naphthalen-2-yl] 2-iodo-2-methylbutanoate
CID 126556606
2-(5-hydroxynaphthalen-1-yl)ethyl 2-iodo-2-methylbutanoate
CID 134565439
(5-oxooxolan-2-yl) 2-iodo-2-methylbutanoate
CID 138474302
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl) 2-(2-ethyl-2,3-dimethylcyclopropyl)acetate
CID 163566841
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl) prop-2-enoate
CID 126487497

Frequently Asked Questions

What is the IUPAC name of (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nona-1(9),2,6-trien-2-yl) 2-iodo-2-methylbutanoate?
The IUPAC name of (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nona-1(9),2,6-trien-2-yl) 2-iodo-2-methylbutanoate (CID 129168606) is (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nona-1(9),2,6-trien-2-yl) 2-iodo-2-methylbutanoate.
What is the SMILES notation for (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nona-1(9),2,6-trien-2-yl) 2-iodo-2-methylbutanoate?
The canonical SMILES for (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nona-1(9),2,6-trien-2-yl) 2-iodo-2-methylbutanoate is CCC(C)(I)C(=O)Oc1c2c3oc1cc3S(=O)(=O)O2.
What is the InChIKey of (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nona-1(9),2,6-trien-2-yl) 2-iodo-2-methylbutanoate?
The InChIKey is OSGSQDDXSVVVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9IO6S/c1-3-11(2,12)10(13)17-7-5-4-6-8(16-5)9(7)18-19(6,14)15/h4H,3H2,1-2H3.
What are the key properties of (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nona-1(9),2,6-trien-2-yl) 2-iodo-2-methylbutanoate?
(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nona-1(9),2,6-trien-2-yl) 2-iodo-2-methylbutanoate has a molecular weight of 396.16 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 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]nona-1(9),2,6-trien-2-yl) 2-iodo-2-methylbutanoate is sourced from PubChem (CID 129168606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).