methyl (1R,6R,7S)-7-iodo-7-(1-iodoethenyl)-2-oxobicyclo[4.1.0]heptane-1-carboxylate

C11H12I2O3 — CID 102520038

IUPACmethyl (1R,6R,7S)-7-iodo-7-(1-iodoethenyl)-2-oxobicyclo[4.1.0]heptane-1-carboxylate
SMILESC=C(I)[C@]1(I)[C@@H]2CCCC(=O)[C@@]21C(=O)OC
InChIInChI=1S/C11H12I2O3/c1-6(12)11(13)7-4-3-5-8(14)10(7,11)9(15)16-2/h7H,1,3-5H2,2H3/t7-,10-,11+/m1/s1
InChIKeyUHYMGHIKEHKJAM-ONOSFVFSSA-N
MW446.02 g/mol
LogP2.65
Rot. Bonds2

About methyl (1R,6R,7S)-7-iodo-7-(1-iodoethenyl)-2-oxobicyclo[4.1.0]heptane-1-carboxylate

methyl (1R,6R,7S)-7-iodo-7-(1-iodoethenyl)-2-oxobicyclo[4.1.0]heptane-1-carboxylate (PubChem CID 102520038) has the molecular formula C11H12I2O3 and a molecular weight of 446.02 g/mol. Its IUPAC name is methyl (1R,6R,7S)-7-iodo-7-(1-iodoethenyl)-2-oxobicyclo[4.1.0]heptane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,6R,7S)-7-iodo-7-(1-iodoethenyl)-2-oxobicyclo[4.1.0]heptane-1-carboxylate
PubChem CID102520038
Molecular FormulaC11H12I2O3
Molecular Weight446.02 g/mol
Exact Mass445.89
IUPAC Namemethyl (1R,6R,7S)-7-iodo-7-(1-iodoethenyl)-2-oxobicyclo[4.1.0]heptane-1-carboxylate
SMILESC=C(I)[C@]1(I)[C@@H]2CCCC(=O)[C@@]21C(=O)OC
InChIInChI=1S/C11H12I2O3/c1-6(12)11(13)7-4-3-5-8(14)10(7,11)9(15)16-2/h7H,1,3-5H2,2H3/t7-,10-,11+/m1/s1
InChIKeyUHYMGHIKEHKJAM-ONOSFVFSSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.02
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of methyl (1R,6R,7S)-7-iodo-7-(1-iodoethenyl)-2-oxobicyclo[4.1.0]heptane-1-carboxylate?
The IUPAC name of methyl (1R,6R,7S)-7-iodo-7-(1-iodoethenyl)-2-oxobicyclo[4.1.0]heptane-1-carboxylate (CID 102520038) is methyl (1R,6R,7S)-7-iodo-7-(1-iodoethenyl)-2-oxobicyclo[4.1.0]heptane-1-carboxylate.
What is the SMILES notation for methyl (1R,6R,7S)-7-iodo-7-(1-iodoethenyl)-2-oxobicyclo[4.1.0]heptane-1-carboxylate?
The canonical SMILES for methyl (1R,6R,7S)-7-iodo-7-(1-iodoethenyl)-2-oxobicyclo[4.1.0]heptane-1-carboxylate is C=C(I)[C@]1(I)[C@@H]2CCCC(=O)[C@@]21C(=O)OC.
What is the InChIKey of methyl (1R,6R,7S)-7-iodo-7-(1-iodoethenyl)-2-oxobicyclo[4.1.0]heptane-1-carboxylate?
The InChIKey is UHYMGHIKEHKJAM-ONOSFVFSSA-N. The full InChI is InChI=1S/C11H12I2O3/c1-6(12)11(13)7-4-3-5-8(14)10(7,11)9(15)16-2/h7H,1,3-5H2,2H3/t7-,10-,11+/m1/s1.
What are the key properties of methyl (1R,6R,7S)-7-iodo-7-(1-iodoethenyl)-2-oxobicyclo[4.1.0]heptane-1-carboxylate?
methyl (1R,6R,7S)-7-iodo-7-(1-iodoethenyl)-2-oxobicyclo[4.1.0]heptane-1-carboxylate has a molecular weight of 446.02 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,6R,7S)-7-iodo-7-(1-iodoethenyl)-2-oxobicyclo[4.1.0]heptane-1-carboxylate is sourced from PubChem (CID 102520038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).