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'}

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

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Related Compounds

methyl (1R,6S,7R)-7-[3-(methoxymethoxy)propyl]-7-methyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate
CID 95565473
methyl (1R,4aR)-1,4a-dimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 59678403
cis-methyl (1R,2R)-1,2-dimethyl-6-oxocyclohexane-1-carboxylate
CID 146260814
methyl (1R)-1-hydroxy-2-oxocyclohexane-1-carboxylate
CID 92978930
methyl (3aR,9aS)-3-methylidene-4-oxo-1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate
CID 15358062
methyl (1S,4aS,8aR)-1-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 134975616
methyl 1-methyl-2-methylidene-5-oxocyclopentane-1-carboxylate
CID 15064856
methyl (1S,5R,7S)-2,6-dioxo-7-prop-2-enylspiro[bicyclo[3.2.1]octane-8,1'-cyclopropane]-1-carboxylate
CID 10587555
methyl (3aR,8aR)-4-methylidene-3-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate
CID 101410562
methyl 2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]acetate
CID 14337578
trans-methyl (1R,2S)-1,2-dimethyl-5-oxocyclopentane-1-carboxylate
CID 11116480
dimethyl (1R,5S)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate
CID 727231

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).