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'}

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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).