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

C14H13IO6 — CID 134565417

IUPAC2-[(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
SMILESCCC(C)(I)C(=O)OCCOc1c2c3oc1cc3C(=O)O2
InChIInChI=1S/C14H13IO6/c1-3-14(2,15)13(17)19-5-4-18-10-8-6-7-9(20-8)11(10)21-12(7)16/h6H,3-5H2,1-2H3
InChIKeyASIYVOGKWLTRQJ-UHFFFAOYSA-N
MW404.16 g/mol
LogP2.93
Rot. Bonds6

About 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

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 (PubChem CID 134565417) has the molecular formula C14H13IO6 and a molecular weight of 404.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID134565417
Molecular FormulaC14H13IO6
Molecular Weight404.16 g/mol
Exact Mass403.98
IUPAC Name2-[(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
SMILESCCC(C)(I)C(=O)OCCOc1c2c3oc1cc3C(=O)O2
InChIInChI=1S/C14H13IO6/c1-3-14(2,15)13(17)19-5-4-18-10-8-6-7-9(20-8)11(10)21-12(7)16/h6H,3-5H2,1-2H3
InChIKeyASIYVOGKWLTRQJ-UHFFFAOYSA-N
XLogP2.93
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.16
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl) butanoate
CID 134224510
(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
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl) prop-2-enoate
CID 126487497
[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
2-(5-hydroxynaphthalen-1-yl)ethyl 2-iodo-2-methylbutanoate
CID 134565439
(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
2-[2,6-bis(methoxymethyl)-4-methylphenoxy]ethyl 2,2-dimethylbutanoate
CID 118042291
6-[7-(diethylamino)-2-oxochromen-4-yl]oxyhexyl 2,3-diiodo-2-methylpropanoate
CID 167118165
6-(7-methoxy-2-oxochromen-4-yl)oxyhexyl 2,3-diiodo-2-methylpropanoate
CID 164525124
4-(2-iodo-2-methylbutanoyl)oxybenzoic acid
CID 129121479
2-(9-oxothioxanthen-2-yl)oxyethyl 2,2-dimethylbutanoate
CID 118603261

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(I)C(=O)OCCOc1c2c3oc1cc3C(=O)O2.
What is the InChIKey of 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?
The InChIKey is ASIYVOGKWLTRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IO6/c1-3-14(2,15)13(17)19-5-4-18-10-8-6-7-9(20-8)11(10)21-12(7)16/h6H,3-5H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 404.16 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134565417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).