methyl 2-[(2-iodo-2-methylbutanoyl)oxymethyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C16H21IO6 — CID 134565419

IUPACmethyl 2-[(2-iodo-2-methylbutanoyl)oxymethyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC(C)(I)C(=O)OCC1C2CC3C1OC(=O)C3C2C(=O)OC
InChIInChI=1S/C16H21IO6/c1-4-16(2,17)15(20)22-6-9-7-5-8-11(10(7)13(18)21-3)14(19)23-12(8)9/h7-12H,4-6H2,1-3H3
InChIKeyHTPXAJHDIJPFGO-UHFFFAOYSA-N
MW436.24 g/mol
LogP1.73
Rot. Bonds5

About methyl 2-[(2-iodo-2-methylbutanoyl)oxymethyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

methyl 2-[(2-iodo-2-methylbutanoyl)oxymethyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 134565419) has the molecular formula C16H21IO6 and a molecular weight of 436.24 g/mol. Its IUPAC name is methyl 2-[(2-iodo-2-methylbutanoyl)oxymethyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-iodo-2-methylbutanoyl)oxymethyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID134565419
Molecular FormulaC16H21IO6
Molecular Weight436.24 g/mol
Exact Mass436.04
IUPAC Namemethyl 2-[(2-iodo-2-methylbutanoyl)oxymethyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC(C)(I)C(=O)OCC1C2CC3C1OC(=O)C3C2C(=O)OC
InChIInChI=1S/C16H21IO6/c1-4-16(2,17)15(20)22-6-9-7-5-8-11(10(7)13(18)21-3)14(19)23-12(8)9/h7-12H,4-6H2,1-3H3
InChIKeyHTPXAJHDIJPFGO-UHFFFAOYSA-N
XLogP1.73
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.24
LogP ≤ 51.73
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': 'iodine', 'substructure': 'N/A'}

Analyze methyl 2-[(2-iodo-2-methylbutanoyl)oxymethyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate with MolForge

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Related Compounds

(1-propan-2-ylcyclopentyl) 2-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 167594993
methyl 2-(2-amino-2-ethyl-4,4-dimethylpentanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 145198447
ethyl (1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 124837487
2-methylbutan-2-yl 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 91254374
methyl 2-[2-[2,4-bis(dimethyl-λ3-iodanyl)-2-methylbutanoyl]oxyacetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 159586407
[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59172700
[2-(2-methylbutan-2-yloxy)-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 159676865
methane;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate
CID 160853076
2,2,3,3-tetrafluoro-4-[(9-methoxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutanoate
CID 164746286
methyl 2-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 126682089
methyl 2-[2-(hydroxymethyl)prop-2-enoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59217610
methyl 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
CID 159779388

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-iodo-2-methylbutanoyl)oxymethyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of methyl 2-[(2-iodo-2-methylbutanoyl)oxymethyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 134565419) is methyl 2-[(2-iodo-2-methylbutanoyl)oxymethyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for methyl 2-[(2-iodo-2-methylbutanoyl)oxymethyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for methyl 2-[(2-iodo-2-methylbutanoyl)oxymethyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CCC(C)(I)C(=O)OCC1C2CC3C1OC(=O)C3C2C(=O)OC.
What is the InChIKey of methyl 2-[(2-iodo-2-methylbutanoyl)oxymethyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is HTPXAJHDIJPFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21IO6/c1-4-16(2,17)15(20)22-6-9-7-5-8-11(10(7)13(18)21-3)14(19)23-12(8)9/h7-12H,4-6H2,1-3H3.
What are the key properties of methyl 2-[(2-iodo-2-methylbutanoyl)oxymethyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
methyl 2-[(2-iodo-2-methylbutanoyl)oxymethyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 436.24 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-iodo-2-methylbutanoyl)oxymethyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 134565419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).