methyl 2-(2-iodobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate

C14H17IO6 — CID 130346237

IUPACmethyl 2-(2-iodobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
SMILESCCC(I)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC)C2
InChIInChI=1S/C14H17IO6/c1-3-8(15)11(16)20-9-6-4-7-10(9)21-13(18)14(7,5-6)12(17)19-2/h6-10H,3-5H2,1-2H3
InChIKeyIWMWTFRPAJBBPF-UHFFFAOYSA-N
MW408.19 g/mol
LogP1.24
Rot. Bonds4

About methyl 2-(2-iodobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate

methyl 2-(2-iodobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate (PubChem CID 130346237) has the molecular formula C14H17IO6 and a molecular weight of 408.19 g/mol. Its IUPAC name is methyl 2-(2-iodobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-iodobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
PubChem CID130346237
Molecular FormulaC14H17IO6
Molecular Weight408.19 g/mol
Exact Mass408.01
IUPAC Namemethyl 2-(2-iodobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
SMILESCCC(I)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC)C2
InChIInChI=1S/C14H17IO6/c1-3-8(15)11(16)20-9-6-4-7-10(9)21-13(18)14(7,5-6)12(17)19-2/h6-10H,3-5H2,1-2H3
InChIKeyIWMWTFRPAJBBPF-UHFFFAOYSA-N
XLogP1.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.19
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoroethyl 2-(2-iodobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
CID 155096205
3-cyclopentylpentan-3-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
CID 129085466
3-(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
CID 58051936
1,1,1-trifluoropropan-2-yl 2-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
CID 58226022
2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxyethanesulfonic acid
CID 118154978
(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-tert-butyl-4,4-dimethylpentanoate
CID 91480973
methyl (1S,3aR,6aR)-1-[(1S)-1-iodopropyl]-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 102165669
(1-cyclohexyloxy-2,2-dimethylpropyl) 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
CID 118067372
(6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
CID 163426638
1,1,1,3,3,3-hexafluoropropan-2-yl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
CID 59371047
4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonic acid
CID 118154971
(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4,4-dimethyl-2-propan-2-ylpentanoate
CID 123351974

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-iodobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?
The IUPAC name of methyl 2-(2-iodobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate (CID 130346237) is methyl 2-(2-iodobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate.
What is the SMILES notation for methyl 2-(2-iodobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?
The canonical SMILES for methyl 2-(2-iodobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate is CCC(I)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC)C2.
What is the InChIKey of methyl 2-(2-iodobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?
The InChIKey is IWMWTFRPAJBBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IO6/c1-3-8(15)11(16)20-9-6-4-7-10(9)21-13(18)14(7,5-6)12(17)19-2/h6-10H,3-5H2,1-2H3.
What are the key properties of methyl 2-(2-iodobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?
methyl 2-(2-iodobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate has a molecular weight of 408.19 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-iodobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate is sourced from PubChem (CID 130346237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).