dimethyl (1S,5S,6S,7S)-7-iodo-3-oxo-2-oxabicyclo[3.2.0]heptane-4,6-dicarboxylate

C10H11IO6 — CID 135041164

IUPACdimethyl (1S,5S,6S,7S)-7-iodo-3-oxo-2-oxabicyclo[3.2.0]heptane-4,6-dicarboxylate
SMILESCOC(=O)C1C(=O)O[C@@H]2[C@@H](I)[C@H](C(=O)OC)[C@H]12
InChIInChI=1S/C10H11IO6/c1-15-8(12)4-3-5(9(13)16-2)10(14)17-7(3)6(4)11/h3-7H,1-2H3/t3-,4-,5?,6+,7+/m1/s1
InChIKeyKUJBQPXDEPDLGN-HBNZSLMYSA-N
MW354.10 g/mol
LogP-0.08
Rot. Bonds2

About dimethyl (1S,5S,6S,7S)-7-iodo-3-oxo-2-oxabicyclo[3.2.0]heptane-4,6-dicarboxylate

dimethyl (1S,5S,6S,7S)-7-iodo-3-oxo-2-oxabicyclo[3.2.0]heptane-4,6-dicarboxylate (PubChem CID 135041164) has the molecular formula C10H11IO6 and a molecular weight of 354.10 g/mol. Its IUPAC name is dimethyl (1S,5S,6S,7S)-7-iodo-3-oxo-2-oxabicyclo[3.2.0]heptane-4,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,5S,6S,7S)-7-iodo-3-oxo-2-oxabicyclo[3.2.0]heptane-4,6-dicarboxylate
PubChem CID135041164
Molecular FormulaC10H11IO6
Molecular Weight354.10 g/mol
Exact Mass353.96
IUPAC Namedimethyl (1S,5S,6S,7S)-7-iodo-3-oxo-2-oxabicyclo[3.2.0]heptane-4,6-dicarboxylate
SMILESCOC(=O)C1C(=O)O[C@@H]2[C@@H](I)[C@H](C(=O)OC)[C@H]12
InChIInChI=1S/C10H11IO6/c1-15-8(12)4-3-5(9(13)16-2)10(14)17-7(3)6(4)11/h3-7H,1-2H3/t3-,4-,5?,6+,7+/m1/s1
InChIKeyKUJBQPXDEPDLGN-HBNZSLMYSA-N
XLogP-0.08
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.10
LogP ≤ 5-0.08
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'}

Analyze dimethyl (1S,5S,6S,7S)-7-iodo-3-oxo-2-oxabicyclo[3.2.0]heptane-4,6-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,5S,6S,7S)-7-iodo-3-oxo-2-oxabicyclo[3.2.0]heptane-4,6-dicarboxylate?
The IUPAC name of dimethyl (1S,5S,6S,7S)-7-iodo-3-oxo-2-oxabicyclo[3.2.0]heptane-4,6-dicarboxylate (CID 135041164) is dimethyl (1S,5S,6S,7S)-7-iodo-3-oxo-2-oxabicyclo[3.2.0]heptane-4,6-dicarboxylate.
What is the SMILES notation for dimethyl (1S,5S,6S,7S)-7-iodo-3-oxo-2-oxabicyclo[3.2.0]heptane-4,6-dicarboxylate?
The canonical SMILES for dimethyl (1S,5S,6S,7S)-7-iodo-3-oxo-2-oxabicyclo[3.2.0]heptane-4,6-dicarboxylate is COC(=O)C1C(=O)O[C@@H]2[C@@H](I)[C@H](C(=O)OC)[C@H]12.
What is the InChIKey of dimethyl (1S,5S,6S,7S)-7-iodo-3-oxo-2-oxabicyclo[3.2.0]heptane-4,6-dicarboxylate?
The InChIKey is KUJBQPXDEPDLGN-HBNZSLMYSA-N. The full InChI is InChI=1S/C10H11IO6/c1-15-8(12)4-3-5(9(13)16-2)10(14)17-7(3)6(4)11/h3-7H,1-2H3/t3-,4-,5?,6+,7+/m1/s1.
What are the key properties of dimethyl (1S,5S,6S,7S)-7-iodo-3-oxo-2-oxabicyclo[3.2.0]heptane-4,6-dicarboxylate?
dimethyl (1S,5S,6S,7S)-7-iodo-3-oxo-2-oxabicyclo[3.2.0]heptane-4,6-dicarboxylate has a molecular weight of 354.10 g/mol, XLogP of -0.08, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,5S,6S,7S)-7-iodo-3-oxo-2-oxabicyclo[3.2.0]heptane-4,6-dicarboxylate is sourced from PubChem (CID 135041164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).